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Discovery Chemistry, Publications, Small Molecule Drug Discovery

Virtual Coformer Screening by a Cng and Physics-based ombined Machine LearniApproach

Publications, Small Molecule Drug Discovery, Software, XFEP

A Cloud Computing Platform for Scalable Relative and Absolute Binding Free Energy Prediction: New Opportunities and Challenges for Drug Discovery

Publications, Small Molecule Drug Discovery, Software, XFEP

Scaffold Hopping Transformations Using Auxiliary Restraints for Calculating Accurate Relative Binding Free Energies

Publications, Solid State Research

Selecting a Stable Solid Form of Remdesivir Using Microcrystal Electron Diffraction and Crystal Structure Prediction

Publications, Small Molecule Drug Discovery

Novel Physics-based Ensemble Modeling Approach That Utilizes 3D Molecular Conformation and Packing to Access Aqueous Thermodynamic Solubility: A Case Study of Orally Available Bromodomain and Extraterminal Domain Inhibitor Lead Optimization Series

Discovery Chemistry, Publications, Small Molecule Drug Discovery

Current State-of-the-art In-house and Cloud-Based Applications of Virtual Polymorph Screening of Pharmaceutical Compounds: A Challenging Case of AZD1305

Publications, Solid State Research

Polymorphism of Piroxicam: New Polymorphs by Melt Crystallization and Crystal Structure Prediction

Publications, Solid State Research

Rich Polymorphism in nicotinamide revealed by melt crystallization and crystal structure prediction

Discovery Chemistry, Publications

Computational Modeling of the Disulfide Cross-Linking Reaction

Publications, Solid State Research

Virtual Coformer Screening by Crystal Structure Predictions: Crucial Role of Crystallinity in Pharmaceutical Cocrystallization

Discovery Chemistry, Publications

A fluorophore’s electron-deficiency does matter in designing high-performance near-infrared fluorescent probes

Publications, Small Molecule Drug Discovery, Solid State Research

Computational Prediction of Mutational Effects on SARS-CoV-2 Binding by Relative Free Energy Calculations