Prime

Antibody Structure Prediction and Visualization with BioLuminate

Predict antibody structure, analyze the structure quality, and perform necessary refinements in the predicted structure.

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Generating ternary complex structures to enable rational design of targeted protein degraders

Generate and score structures for a target-PROTAC-ligase complex to enable linker optimization.

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Prime

A fully-integrated protein structure prediction solution that incorporates homology modeling and fold recognition into a single solution.

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Refining crystallographic protein-ligand structures using GlideXtal and Phenix/OPLS

Re-dock and refine ligand pose in a crystal structure with GlideXtal.

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Re-scoring Docked Ligands with MM-GBSA

Optimize binding poses and re-score results of a small virtual screen.

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Approximating Protein Flexibility without Molecular Dynamics

Soften potentials in Glide and run induced-fit docking for side chain conformational changes and loop refinement.

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Disulfide Bond Engineering

Run cysteine scanning to identify residues that could be mutated to cysteine to improve thermal stability and facilitate crystallization.

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Drug Development with Macrocycles

Sampling, docking, and lead optimization of macrocycles.

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Small Molecule Membrane Permeability

Predict the membrane permeability of a series of small molecules.

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Covalent Docking for Virtual Screening and Pose Prediction

Dock a set of ligands that bind covalently to the receptor, using predefined or custom reaction chemistry.

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Taste-Guided Isolation of Bitter Compounds from the Mushroom Amaropostia stiptica Activates a Subset of Human Bitter Taste Receptors

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Evaluating the Binding Potential and Stability of Drug-like Compounds with the Monkeypox Virus VP39 Protein Using Molecular Dynamics Simulations and Free Energy Analysis

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FEP augmentation as a means to solve data paucity problems for machine learning in chemical biology

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Skin anti-aging potentials of phytochemicals from peperomia pellucida against selected metalloproteinase targets: An in silico approach

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A novel method for in silico assessment of Methionine oxidation risk in monoclonal antibodies: Improvement over the 2-shell model

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Target-template relationships in protein structure prediction and their effect on the accuracy of thermostability calculations

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A Descriptor Set for Quantitative Structure-Property Relationship Prediction in Biologics

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Accurate Prediction of Protein Thermodynamic Stability Changes upon Residue Mutation using Free Energy Perturbation

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An engineered antibody fragment targeting mutant β-catenin via major histocompatibility complex I neoantigen presentation

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Disulfide Bond Engineering of an Endoglucanase from Penicillium verruculosum to Improve Its Thermostability

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