New Features

Format: Dec 2021
Format: Dec 2021
VIEW NEW FEATURES VIDEO

Medicinal Chemistry Design

Ligand Designer

  • Display and color the Growth Space of a second receptor [2021-4]
  • Remember the newly added R-group library in subsequent sessions [2021-4]
  • Support for smaller displays with collapsible UI components [2021-4]

Lead Optimization

Conformational Analysis

Ligand Alignment

  • Preserve ordering and group structure for macrocycle alignment calculations [2021-4]
  • Allow to upvalue atom weights above 1 in advanced options [2021-4]

Enumeration

  • Remember the last added R-Group library in all Maestro sessions [2021-4]

Property Prediction

FEP+

  • Improved integrated ForceField Builder supporting Small Molecule, Covalent Ligand, Protein FEP, AB-FEP and Solubility FEP jobs [2021-4]
  • Allow custom charge mode selection in FEP-related panels

Constant pH Simulations (Beta)

  • New “Constant pH” panel under Desmond/FEP menus [2021-4]

Solubility FEP (Beta)

  • The workflow will now generate an FMP file containing all the result and analysis data [2021-4]
  • Beta Support of Solubility FMPs in FEP+ Panel [2021-4]
  • Generate PDF reports with fmp2pdf.py [2021-4]

Hit Identification & Virtual Screening

Hit Discovery

Pharmacophore Modeling

  • Align inactive and active compounds when creating hypothesis using prealigned ligands [2021-4]

Ligand Docking

  • Input files that drive Active Learning Glide docking jobs now written by interface [2021-4]

ABFEP

  • Automatic missing torsion parameterization [2021-4]

Target Validation & Structure Enablement

Structure Enablement

Protein Preparation 

  • Align batch prepared proteins structures to one structure [2021-4]

Multiple Sequence Viewer/Editor

  • Enabled export of sequences and sequence properties to CSV file [2021-4]
  • Provided tooltip to display sequence name on Dendrogram leaf nodes [2021-4]
  • Added sequence renumbering confirmation dialog [2021-4]

Platform Environment

Maestro Graphical Interface

  • Improved support for antibodies [2021-4] 
    • Display antibody regions in the structure hierarchy
    • Additional Presets for each antibody numbering scheme
  • Easier access and improvements to Maestro-to-LiveDesign Export panel [2021-4]
  • Preference to control atom colors in 2D structures (including 2D Overlay) [2021-4]
  • Direct access to Rapid Torsion Scan panel via right-click dihedrals bond/atoms [2021-4]
  • Get PDB dialog can download EM Maps [2021-4]
  • Minor 2D Sketcher improvements [2021-4]
    • Preview bond placement 
    • Display element letter with mouse cursor 
    • Optional “select-first” building

Force Field

  • Set custom parameter location from application panels [2021-4]
    • From the new "...” button in FF widget.   
    • Some minor inconsistencies with FEP+ panel’s custom parameter settings will be resolved in 22-1.

Workflows & Pipelining [KNIME Extensions]

  • Includes the latest version of KNIME (v4.4.1) [2021-4]
    • The Protein preparation workflow node uses the new Maestro panel
    • Extra control on the Jaguar node calculations (eg atom constraints)
  • Run from LiveDesign [2021-4]:
    • Upload workflows as LiveDesign protocols
    • Protocol taking multiple columns as input
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