Small Molecule Drug Discovery

Target Validation & Structure Enablement

Protein Preparation

• Improved peptide bond connectivity by better integration of sequence information in the Protein Preparation Workflow (PPW)

Protein X-Ray Refinement

• Phenix/OPLS can now run from CIF files containing reflections

Cryo-EM Model Refinement

• Improved support of macrocycles in GlideEM/GlideXtal

Binding Site & Structure Analysis

Binding Site Characterization

• Rationalize kinase selectivity challenges using the Kinase Conservation Analysis Interface that combines sequence and complex structural information: Identify promising selectivity handle residues to modulate ligand kinase selectivity that can be tested with FEP+ Residue Scan

Desmond Molecular Dynamics

• Optimize the unbinding kinetics of protein-ligand complexes using dissolution rate predictions based on unbinding pathways identified by enhanced sampling methods

Mixed Solvent MD (MxMD)

• Identify potential binding sites and assess drugability of competitive and allosteric binding sites with the full release of a Mixed Solvent Molecular Dynamics Interface to setup and analyze MxMD simulations

Hit Identification & Virtual Screening

Active Learning Applications

• Improved diversity of top scoring ligands in Active Learning ABFEP by using 3D features extracted from Glide poses in ML model building
• Researchers can now specify different batch sizes and selection rules to exploit or explore for each iteration in Active Learning simulations

Lead Optimization

Protein FEP

• View trajectories and structural output from FEP+ Residue Scans in the FEP+ interface
• Rationalize key interactions in ligand binding using per-contact residue interaction energy analysis which is new for ABFEP
• Easily identify disconnected sub-maps in a busy FEP map

Spectroscopy

• More accurate NMR spectra predictions by identifying magnetically inequivalent nuclei

Macrocycles

• Automatically enumerate and cyclize peptide sequences from FASTA files with the new cyclize_peptide.py script
• Ring template generation for Glide macrocycle docking with bespoke parameters is now automated by the macrocycle_template_gen.py script
• An updated macrocycle_sample.py script with greater control of sampling options and a new receptor-aware macrocycle sampling algorithm that includes surrounding receptor atoms to restrict conformational search space
  • Updated macrocycle_sample.py script replaces macro_sample.py
• Improved handling of ring nitrogen atom substituents during ring template conformation generation
• tug_align.py now supports 2D ligand files as inputs
• tug_align.py exposes several new command-line options that allow finer control of the alignment convergence criteria which are useful in reducing convergence times for large molecules such as cyclic peptides

Medical Chemistry Design

Ligand Designer

• Enable user-specificed or automatically generated ligand protonation and tautomeric states from the 2D/3D editing workflow for MCS Docking

Biologics Drug Discovery

• Completely rewritten MMGBSA Residue Scanning backend that is more reliable and has improved support for a wider variety of non-standard amino acids and mutation of DNA/RNA
• New high-throughput, machine learning-based antibody and nanobody structure prediction with ImmuneBuilder. With throughput of about one minute per structure, it is suitable for batch modeling of thousands of structures
• Automatically identify and annotate for visualization TCR alpha and beta chains from a FASTA file (commandline run_tcr_modeling.py)
• Updated N-glycosylation PROSITE pattern that is less restrictive

Materials Science

GUI for Quantum ESPRESSO

Product: Quantum ESPRESSO (QE) Interface

• Workflow solution to calculate the defect energy
• Workflow action menu (WAM) for output from periodic DFT convergence test
• Support for setting total magnetization/charge for each structure
• Support for computing thermodynamic properties via dynmat.x (command line)
• Support for stopping an NEB calculation and returning intermediate structures

Materials Informatics

Product: MS Informatics

• Formulation ML: Option to control advanced settings
• Machine Learning Property: Skip structures outside the model scope
• Machine Learning Property: Prediction of singlet (S0) to triplet (T1) energy
• Machine Learning Property: Prediction of hole / electron reorganization energy
• Machine Learning Property: Prediction of orbital (HOMO / LUMO) energy
• Machine Learning Property: Updates to existing models

Coarse-Grained (CG) Molecular Dynamics

Product: MS CG

• Automated CG Mapping: Mapping MARTINI for speciality chemicals / polymers
• CG FF Builder: Support for exporting atomistic reference data

Dielectric properties

Product: MS Dielectric

• Complex Permittivity: Linear fitting parameter retained during exponential fitting

Reactivity

Product: MS Reactivity

• Nanoreactor: Control over thermostat bath temperature
• Nanoreactor: Support for parallelization of xTB dynamics simulations
• Reaction Workflow: Support for the use of the xTB Hessian for transition states
• Reaction Workflow: Use of input conformers when conformation search fails
• Reaction Workflow: Improved SCF convergence for energy calculations

Microkinetics

Product: MS Microkinetics

• Microkinetic Modeling: Improved speed/scalability by up to 2 orders of magnitude
• Microkinetic Modeling: Improved model for multiple catalysts / catalyst site types
• Microkinetic Modeling: Improved data visualization in the viewer
• Microkinetic Modeling: Job name shown in the viewer

Reactive Interface Simulator

Product: MS RIS

• Solid Electrolyte Interphase: Improved subjob queuing coordination
• Solid Electrolyte Interphase: Support for constant pressure (NpT) simulations (command-line)

MS Maestro Builders and Tools

• GUI panel to digitally design, manage, and visualize OLED devices
• Single Complex: Improved UI for better usability
• Solvate System: Support for generating multiple configurations by random seeds

Classical Mechanics

• Workflow solution to compute thin plane shear friction
• Barrier Potential for MD: Support for reading barrier information from entry
• Evaporation: Option to plot total number of molecules removed from the system
• Evaporation: Information tied to barriers (when applied) logged in the output
• Polymer Crosslink: Improved speed by efficient checking for ring spears
• Trajectory Density Analysis: Option to display multiple density depths
• Trajectory Density Analysis: Export option for 2D heat-map plot

Quantum Mechanics

• Workflow solution to plot phase diagrams based on energy
• Workflow solution to compute and analyze computational ellipsometry data
• QM Convergence Monitor: Easy access to the structure from the last step

Education Content

Life Science

• New tutorial: Refining crystallographic protein-ligand structures using GlideXtal and Phenix/OPLS

Materials Science

• New tutorial: Automated Martini Fitting for Coarse-Grained Simulations
• New tutorial: Thin Shear
• New tutorial: Defect Energy Calculation
• New tutorial: Optoelectronics Device Designer
• New tutorial: Computational Ellipsometry
• New tutorial: Phase Diagrams
• New tutorial: Ab initio Molecular Dynamics Simulations of Li-ion Diffusion in Solid State Electrolytes
• Updated tutorial: Microkinetic Modeling
• Updated tutorial: Organometallic Complexes

LiveDesign

What’s New in 2025-1

• Biologics
  • Forms view now require the Sequence Viewer to drilldown from another widget
  • Performing a sequence alignment now shows an alert indicating the type of Alignment, and provides a “Try Again” button if the alignment fails
  • Forms views that contain both a Sequence Viewer and 3D Visualizer permit a synchronized selection of amino acid residues, such that selecting an amino acid in the Sequence Viewer will highlight the amino acid in the 3D Visualizer, and vice versa
  • Sequence search options now permit searching the Database, Active LiveReports, and Other LiveReports
  • View non-natural amino acid molecular structure in a tooltip by hovering over residues in the sequence viewer
  • Toggle monomers’ display format in the sequence viewer to view either single-letter FASTA format, or a custom symbol for non-natural monomers (up to 6 characters)
  • Reset Gap Penalties, Numbering Scheme, and Scoring Metrics to their default values for each alignment method
  • Substructures searches in Advanced search panel support a “Match by Child” option, which enables searching against an entity’s subcomponents
• Performance Improvements
  • Small Molecules uploaded from file imports, enumeration, and Maestro uploads appear in the LiveReport more quickly
• Landing Page: View all of a compound’s experimental data on the Compound’s detail page
• Data and Columns Tree:
  • Group Multi-Parameter Optimization columns and Formulas columns into folders
  • The button text to create new Formulas, MPOs and FFCs has been changed from “NEW” to “CREATE”
  • Published Limited Assay Columns now show the [LIM] prefix in the Data & Columns Tree
• A new MAE-FILE macro for Protocols in the Admin Panel allows Protocol and Models to access compounds and biologics using a Maestro file format. The Maestro file format includes residue information for Biologics
• Configure LiveDesign to send an email on usage statistics, including: the number of unique logins over the last month, total number of active users, Number of compounds added last week, total number of compounds, total number of LiveReports updated last week, total number of active LiveReports and number of active LiveReports. For each user, the following information is reported: username, date of first login, date of last login, number of owned LiveReports
• Configure a server-wide search setting to set the default searching behavior in the search panel to the Database, the Active LiveReport, or Other LiveReports
• A new LDClient method, get_all_compounds(), enables retrieving all compounds within a specified list of projects
• Sketched reactions within the Reaction Enumeration tool can now use atom queries to add greater specificity to the reaction definition

What’s Been Fixed

• Updating a LiveReport template would create a duplicate template, and now correctly updates the template
• Model columns that were used as inputs to more than 65,536 columns would fail to calculate values for new compounds, and now correctly calculate and display the predicted values
• Pasting into the sketcher would fail on Windows when touchscreen was enabled, and now correctly pastes structures
• LiveReports with hundreds of formula columns would show flashing cells, and slow down other LiveReports, but now correctly calculate and do not affect other LiveReports’ performance
• Formulas that used the combine() function could not be used as input to subsequent formulas, and the formula would fail to calculate. Formulas using the combine() function now correctly calculate when they are input to other formulas
• Selecting rows in the main spreadsheet would not show the 3D structure in the 3D Visualizer, and now correctly shows the 3D structure
• LiveReports would show red error bars when multiple input values to a parameterized model changed simultaneously in the spreadsheet, and now the LiveReport loads correctly
• The tautomer deduplication logic previously deduplicated keto-enol tautomers, but caused an unintended side effect of deduplicating compounds that were not tautomers. The updated tautomer deduplication logic has been reverted to the old behavior found in LiveDesign version 2024-4 and earlier
• Popping out a model column’s cell that contained and image would open two tabs in the browser (one tab with the image, and one blank tab), and now only opens a tab with the image
• Previously, changes to gap penalties were not persisting when saved in the Forms view, and now gap penalty values will persist correctly upon modification and saving
• The “Batch Create Limited Assay Columns” option previously was unavailable in the column menu, if the column was within a column group, and now the option always appears
• The residue synchronization between the 3D Visualizer and Sequence Viewer now remains functional even after changing the numbering scheme in Sequence Viewer
• Model results would occasionally appear as Failed in the LiveReport, when in fact the model ran successfully, and now model results correctly show results in the LiveReport
• The Assay Viewer Tool would occasionally change the date filter to 0 days and would not show data, and now defaults to showing data that was uploaded within the previous day.
• Model results would occasionally appear as Failed in the LiveReport, when in fact the model ran successfully, and now model results correctly show results in the LiveReport
• Ligand Designer’s deleted poses would occasionally reappear, and now no longer reappear
• Protocols and Models showed their created date as one day earlier than their actual created date, and now show the correct date
• LiveReport filters did not support filtering for Real or Virtual Biologics, and now provide quick toggles to apply those filters
• Opening a model attachment from the main spreadsheet (e.g., a LID from a Glide model) would fail to show the image, and now correctly shows the image
• Plot tooltips could not be dragged and moved after pinning to the screen, and now can be dragged to a new position after pinning
• Importing a biologic entity would occasionally not show its subcomponents in the main spreadsheet, and now will correctly show its subcomponents
• LiveDesign would occasionally fail to open LiveReports due to a database lock, and now no longer will freeze
• Filtering out a frozen row would show flashing squares in the first row in the main spreadsheet, and now correctly shows that row’s data
• The sequence viewer would show all entities in the LiveReport, even when only one entity was selected, and now correctly shows only the selected entities
• Horizontally scrolling the sequence viewer would reset the ruler, and show the wrong residue numbers at the top, and now shows the correct residue numbers
• Opening the Project Picker would occasionally take several seconds to show the list of projects, and now shows the list of projects immediately
• LiveDesign would occasionally fail to open LiveReports due to a database lock, and now no longer will freeze
• Filtering out a frozen row would show flashing squares in the first row in the main spreadsheet, and now correctly shows that row’s data
• Exporting a LiveReport defaulted to exporting a subset of columns, and now defaults to exporting all of the columns
• Syncing LiveDesign users with external authentication systems would fail because LiveDesign counted unlicensed users against the total license count, and now permits syncing users as long as there are available licenses
• License files would occasionally fail to upload in the Admin Panel UI, and now correctly upload
• User email addresses would not save in LiveDesign when using Single Sign-on, and LiveReport notifications would not be emailed to users. Email addresses and are now correctly saved
• LiveReport tabs would disappear after logging out and logging in, and now correctly appear after logging back in
• Duplicating a LiveReport defaulted to copying a subset of columns, and now defaults to copying all of the columns

Small Molecule Drug Discovery

Platform Environment

Maestro Graphical Interface

• Improved usability in scatter plots and histograms:
  • See relationships in data across multiple plots and histograms with streamlined menu into “Entry Actions” and “Sync Options” menu icon
  • Added support for string and boolean histograms
• In the histogram panel, easily switch between settings and data table views
• Specify the number of columns and rows for fine control of Workspace Tiles
• Save animated GIF of vibrational motion from Jaguar frequency calculation
• Enhanced Cryo-EM surface performance:
  • Up to 2x faster loading of Cryo-EM surface files
  • Up to 5x increase in speed for isosurface contour creation and adjustments
• Refined toolbar design for enhanced simplicity, modern aesthetics, and optimization for dark mode
• Updated Maestro Project format to version 5:
  • Support for multi-letter chain names beyond traditional 26 characters
  • Compressed .prjzip files designed for easy sharing via email
  • Automatic conversion of version 4 projects to version 5 upon opening
  • By default save Maestro Projects in version 5 format with an option to save in version 4 for backward compatibility
• Support added for two new CIF file formats: “PDBx/mmCIF (*.cif)” and “Small Molecule CIF (.cif)”
• Opening Maestro locally from LiveDesign is now supported on macOS, Linux, and Windows
• Revamped splash screens & iconography: Modern visuals for an updated look and feel

Workflows & Pipelining [KNIME Extensions]

• LiveDesign Admin node can take user credentials from the LiveDesign Connection node enabling SSO configuration

Target Validation & Structure Enablement

Protein Preparation

• Protein The Protein Preparation Workflow now considers Epik states of ligands during the hydrogen-bond network optimization stage by default

Protein X-Ray Refinement

• New sf2map.py script quickly generates an aligned x-ray map, given an input structure and a cif file containing structure factors

IFD-MD

• Updated IFD-MD for automatic sampling of histidine tautomer states (HID, HIE): Consider induced fit effects simultaneously to resolve receptor tautomeric states and predict receptor and ligand conformations

Binding Site & Structure Analysis

SiteMap

• Automatically apply Combined Mode which breaks down sites larger than 800 Å3

Mixed Solvent MD (MxMD)

• Improved cryptic pocket identification with new mixed solvent molecular dynamics (MxMD) interface including customizable visualization (Beta): Gain a clearer understanding of candidate binding pockets on the protein surface with a new interface to set up and analyze MxMD simulations

Hit Discovery

Active Learning Applications

• Faster time-to-results in AL-Glide and Glide using ZeroMQ mode for machine learning evaluation stage and Glide docking stage

Shape Screening

• Additional similarity normalization schemes now available for Quick Shape and 1D Screening command. In addition to the max{O(A,A), O(B,B)} default can apply min{O(A,A), O(B,B)}, O(A,A), and O(B,B) where O(A,B) is the overlap between ligands A and B
• Run Quick Shape and 1D Screens against a Phase pharmacophore hypothesis as the query
• Improve speed of Quick Shape calculations with -limit and -NJOBS1D options that enable more efficient utilization of compute resources

Glide

• Full release of Glide WS mode, previously known as WScore, to prioritize ligands for improved hit enrichment and pose prediction accuracy
  • Leverages explicit water energetics to enhance the accuracy of protein-ligand poses and reduce experimentally inactive compounds in top-scoring virtual hits

Lead Optimization

FEP+

• Gain deeper insights into receptor-ligand interactions with new Per-Residue Energy Decomposition in FEP Edge analysis
• Perform categorical analysis in the Correlation Plot (FEP+) interface using classification matrices including common metrics such as Accuracy, Specificity, Recall, Precision, F1 Score, Cohen’s K and Kendall’s T
• View reason why compounds are skipped in ABFEP calculations in the FEP+ Panel

Protein FEP+

• Full release of Protein FEP+ Residue Scanning (with lambda dynamics)
  • Workflow now generates an FMP archive to be loaded in the FEP+ Panel
  • Web Services support

FEP+ Protocol Builder

• Ability to run with either OPLS4 or OPLS5 force field
• Added support for sampling of more residue protonation states
• New option to skip active learning and perform exhaustive exploration of protocol parameter space

Quantum Mechanics

• Return solvation entropy in implicit solvent calculations
  distributed_frequencies.py workflow for numerical frequency calculations
• Added support for isotope 11B in NMR calculations
• Implicit solvent model SMD now has gradients and frequencies
• E-sol now supports the CPCM-X implicit solvation method for rapid solvation energies (command line only)

Semi-Empirical Quantum Mechanics

• Updated xTB to version 6.7.1 which uses the advanced solvent model CPCM-X

Macrocycles

• Expanded list of predefined linkers from 5 to 22 for small molecule cyclization in macrocycle.py
• Expanded list of side-chain bridges for peptide cyclization from 4 to 21 of the most commonly reported in the literature
• Control spacers in macrocyclize.py via a CSV file of SMILES strings
• Improvements to macrocycle alignment reproducibility and performance in tug_align script and Ligand Alignment Panel
• Macrocycle sampling script can optionally output only macrocycle conformers
• Easily create cyclic peptides from sequence on the command line with peptide_cyclize.py script

De Novo Design

AutoDesigner – R-group Design

• Boost exploration of similar ligands with new AutoDesigner Similarity feature that scores output ideas based on similarity to a user-provided set of compounds
• Added exhaustive PathFinder enumeration of all routes of the starting ligand using all available building blocks for those routes
• Added recursive trimming of the final set of outputs to generate additional outputs
• Improved logging including an overview of the number of compounds generated at various stages of the workflow

AutoDesigner – Core Design

• Improved logging including an overview of the number of compounds generated at various stages of the workflow

Biologics Drug Discovery

• Predict protein properties with automated machine learning model building using protein descriptors: Leverage AutoQSAR analysis to train, validate, and apply AI/ML models for biologics properties prediction
• Predefined selection sets for quick access to TCR regions like CDRs, alpha/beta chains, and more

Materials Science

GUI for Quantum ESPRESSO

Product: Quantum ESPRESSO (QE) Interface

• Phonon-dependent dielectric properties reported in the Phonon DOS viewer
• Workflow action menu (WAM) for NMR calculations
• Support for phonon calculations with DFT-D3
• Improved cell relaxation protocol
• Schrödinger-compatible Quantum ESPRESSO releases available at Github
• Support for distributed phonon calculations
• Control over maximum number of retries after failure via config file (command line)
• Initial parameters and constraints preserved in the QM Convergence Monitor

KMC Charge Mobility

Product: MS Mobility

• Compute KMC Charge Mobility: Improved speed with robust QM convergence (command line)

Materials Informatics

Product: MS Informatics

• Formulation ML: Increased number of available steps for hyperparameter tuning
• Formulation ML: Option to replace hyperparameter tuning steps with training time
• Formulation ML: Visualization of atomic contributions from the feature importance analysis
• Machine Learning Property: Updates to existing models
• Machine Learning Property: Prediction of melting point for molecular solids
• Machine Learning Property: Prediction of non-aqueous solubility of molecules

Coarse-Grained (CG) Molecular Dynamics

Product: MS CG

• Automated CG Mapping: Speed up for mapping large molecules
• Automated CG Mapping: Particle types and the number of occurrences reported

Penetrant loading simulations

Product: Penetrant Loading (PL)

• Penetrant Loading: Differentiation between pre-existing water and added water

Reactivity

Product: MS Reactivity

• Nanoreactor: Option to set the width of the biasing potential
• Reaction Workflow: Anharmonic zero point energy (ZPE) added to Project Table
• Reaction Workflow: Support for enumeration on sites in rings
• Reaction Workflow: Option to automate the swap fragment with enumeration
• Reaction Workflow: Preview of reaction diagram at the setup

Microkinetics

Product: MS Microkinetics

• Microkinetic Modeling: Support for multistage MKM analysis
• Microkinetic Modeling: Support for zoom in on plots in the viewer panel
• Microkinetic Modeling: Increased default value for maximum integration time step

MS Maestro Builders and Tools

• Adsorption Enumeration: Support for selection of reactive atoms by atom indices
• Disordered System: Improved UI with reconfigured options for tabs and dialogs
• Disordered System: Support for keeping selected molecules rigid with tangled-chain option
• Meta Workflows: Support for radial distribution function analysis
• Nanoparticle: Option to include only molecules with center of mass inside the particle

Classical Mechanics

• Barrier Potential for MD: Option to remove barrier from input structures
• Droplet: Support for entering random seed in building a droplet
• Droplet: Support for randomized initial velocities
• Evaporation: Support for full control over which profiles to plot
• Evaporation: Support for applying barrier potentials
• Evaporation: Option to set evaporation zone based on the distance from COM of the substrate
• Evaporation: Improved loading speed for large input structures
• MD Multistage: Improved relaxation protocol for ladder polymers
• Refined default timestep for DPD particles
• Thermostat and barostat settings set automatically for atomistic and coarse-grained systems
• Stress Strain: Option to plot normal average stress
• Thermophysical Properties: Option to return *.ene files (command line)
• Trajectory Density Analysis: Output *.csv files

Quantum Mechanics

• Adsorption Energy: Option to select between kcal/mol and kJ/mol for energy units
• Adsorption Energy: All output entries incorporated in Project Table as subgroups
• Adsorption Energy: Robust detection algorithm for valid input adsorbates
• Adsorption Energy: Support for loading options from a Quantum ESPRESSO config file
• Optoelectronic Film Properties: Prediction of molecular refractive indices
• Optoelectronic Film Properties: Prediction of intersystem and reverse intersystem crossing rates
• Optoelectronic Film Properties: Improved loading protocols for large input structures

Education Content

Life Science

• New Tutorial: Protein pKa Prediction with Constant pH Molecular Dynamics
• Updated Tutorial: Glide WS Evaluation of HSP90 Ligands

Materials Science

• New Tutorial: Singlet-Triplet Intersystem Crossing Rate
• New Tutorial: Modeling the Formation and Decomposition of Nitrosamines
• New Tutorial: Atomic Layer Deposition
• New Tutorial: Elemental Enumeration
• New Quick Reference Sheet: Refractive Index
• Updated Tutorial: Introduction to Multistage Quantum Mechanical Workflows

Docs Content

• New documentation page to explore solutions for materials science applications and to identify the best fit for users’ interest
• Panel images shown in the help topic of each panel

LiveDesign

What’s new in 2024-4

• Biologics SAR Visualization: View, highlight, and analyze properties alongside sequence differences in the Sequence Viewer tool
• Ligand Designer
  • Upload multiple overlays in the Ligand Designer Configurations via the admin panel, and enable or disable the overlays during design sessions
  • Rename ligands after editing and using the “predict pose” functionality to track and manage iterative design changes
• R-group enumeration: Filter output products by computed properties
• LiveDesign Learning: View the LiveDesign Learning Dashboard within Landing Pages

  • *LiveDesign Learning is now called LiveDesign ML

• LiveReport Management
  • View row, column, and cell count for LiveReports in the LiveReport Picker
  • Set up a LiveReport as Read-Only or Hidden during creation in an updated Create LiveReport dialog
  • The following menu items have been consolidated into an “Edit LiveReport…” menu: Rename, Move to Folder, Make Read Only and Make Editable, Make Hidden and Make Visible
  • Admins can update Read-Only LiveReports to make them editable
  • Unhide a subset of compounds by clicking on a link in the LiveReport footer and selecting the compound IDs in a dialog
• Documentation
  • The ? button in LiveDesign now directs to online documentation as is done elsewhere in the Schrödinger platform. Users will be directed to log into their Schrödinger web account that will be verified with a code to their email; if they do not have a web account, they will need to sign up for one.
• Copy values from the Form spreadsheet, table, and ID widgets to the clipboard
• Search and filter for a column name in the Create MPO dialog when adding a constituent column from the LiveReport
• Click a link in a 3D cell for a 3D Generic Entity and Explicit Ligand Designer to view the 3D structure in Maestro
• Entities appear in a LiveReport more quickly after a reaction enumeration, R-group enumeration, file upload, Maestro upload, and LDClient upload
• LDClient’s API for retrieving FFC columns “get_freefrom_column_by_id” will now include an “updated_at” field containing a long corresponding to the timestamp that the FFC was last updated
• Landing Page: View recent published experimental data from the Compound’s Page

What’s Been Fixed

• Adding an entity to an Advanced Search, by searching for its ID, would show an unresponsive dialog, and now shows a dialog that accept an ID.
• Complex filters would not accept a pasted biologic sequence, and would fail to filter to that sequence, but now accept pasted biologic sequences.
• Creating a LiveReport from a template in the Landing Page would not open the newly created LiveReport, and now opens the LiveReport in a new browser tab.
• If an entity is imported to multiple projects, purging the entity from one of the projects will make it disappear from that project only. Only one file entry now appears in the Manage Files Dialog for a multi-entity import through CSV, ZIP, and FASTA.
• String type of entity relationship metadata is supported in DI by adding a DI mapping for relationship and relationship metadata.
• The column “Structure Class” has been renamed to “Entity Type” in the Data & Columns tree
• Pasting aromatic structures into the sketcher would flip chirality on structures containing a pyrrole, and now the chirality is maintained.
• When entering FFC date values via LDClient, users must now use the YYYY-MM-DD format. If the date is entered in an incorrect format, the system will return a 400 error with the message: ‘Date must be in YYYY-MM-DD format.’
• Forms kanban widgets would show a pin icon beside the kanban tile, and now pin icon does not appear in kanban widgets.
• Unpinning a row now works as expected.
• Model results with multiple values in a cell would show a different order of values if the LiveReport was duplicated, and now show the same order in the duplicated LiveReport as the origin LiveReport.
• The Guanidine group in Arginine incorrectly displayed a carbon with five bonds in the 3D visualizer, and now accurately represents the chemistry, showing the correct bonding structure for Arginine residues.
• Reordering of R-group scaffolds will work for newly added or deleted scaffold without page refresh in SAR analysis(R-group decomposition).
• The deleted docked poses will no longer reappear, ensuring a clean and organized workspace. Each new pose generated after clicking “predict pose” will be sequentially named, allowing for easy tracking (e.g., “docked_ligand_4” following the deletion of “docked_ligand_3”).
• Changing the model’s name via Admin panel will get correctly reflected in the Ligand Designer.
• Targets would remain visible in the 3D visualizer after unchecking the display checkbox and then selecting a different entity, and now the Target display checkbox remains unchecked and the Target is not visible.
• Copying a LiveReport from one project to another would grant the destination project ACLs to any model within the LiveReport, even if the Model’s Protocol did not provide access to the destination project. Now, the model column will be “dummified” and not visible in the destination project if the Protocol does not provide access to that project.
• Models with dependent parameterized models will not show an error when archived, and all of its dependent parameterized models will also get archived. A dialog box will appear stating the number of dependent parameterized models that will be archived.