Learning Path: Cyclic Peptide Modeling

A structured overview of tools and workflows for cyclic peptides in drug discovery.

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Learning Path: Oligonucleotide Modeling

A structured overview of tools and workflows for nucleic acids in drug discovery.

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Potency Predictions for RNA-Binding Small Molecules Using RB-FEP

Performing RB-FEP calculations to predict binding affinities for congeneric ligands binding to an RNA receptor.

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FEP+

Computational prediction of protein-ligand binding using physics-based free energy perturbation technology at an accuracy matching experimental methods.

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Learning Path: Virtual Screening

A structured overview of how to construct a virtual screening pipeline.

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Protein pKa Prediction with Constant pH Molecular Dynamics

Determine pKa values and protonation states for protein residues.

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Improving the Thermostability of T4 Lysozyme Using Protein FEP+ Guided Design

Increase protein thermostability by filling a buried cavity through mutation with protein FEP+.

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Ligand Binding Pose Generation for FEP+

Generate starting poses for FEP simulations for a series of BACE1 inhibitors using core constrained docking.

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Identifying impactful mutations using FEP+ residue scanning

Perform an FEP+ residue scan for identifying the impact of mutations on the stability and affinity of a protein-protein system.

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FEP Solubility

Perform a Free Energy of Perturbation (FEP) Solubility simulation on ibuprofen.

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Discovery of 2H-Pyrrolo[3,4-c]pyridin-3-one Derivatives as Type-III c-MET Inhibitors Enabled by Free-Energy Perturbation CalculationsCl

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Structure-Based Discovery of Imidazo[4,5-c]pyridine SARM1 Modulators Showing Paradoxical Activation

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Accelerated in silico discovery of SGR-1505: A potent MALT1 allosteric inhibitor for the treatment of mature B-cell malignancies

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Discovery of highly potent noncovalent inhibitors of SARS-CoV-2 main protease through computer-aided drug design

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Accurate hydration free energy calculations for diverse organic molecules with a machine learning force field

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Knowledge and structure-based drug design of 15-PGDH inhibitors

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Harnessing free energy calculations to achieve kinome-wide selectivity in drug discovery campaigns: Wee1 case study

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ToxBench: A Binding Affinity Prediction Benchmark with AB-FEP-Calculated Labels for Human Estrogen Receptor Alpha

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Enabling in-silico Hit Discovery Workflows Targeting RNA with Small Molecules

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Active Learning FEP: Impact on Performance of AL Protocol and Chemical Diversity

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