Small Molecule Drug Discovery Archives - XtalPi

Small Molecule Drug Discovery

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Publications, Small Molecule Drug Discovery, Solid State Research

Tale of Two Polymorphs: Investigating the Structural Differences and Dynamic Relationship between Nirmatrelvir Solid Forms (Paxlovid)

Publications, Small Molecule Drug Discovery, Solid State Research

Novel Computational Approach to Guide Impurities Rejection by Crystallization: A Case Study of MRTX849 Impurities

Publications, Small Molecule Drug Discovery

Structural identification of vasodilator binding sites on the SUR2 subunit

Publications, Small Molecule Drug Discovery

Boosting the predictive performance with aqueous solubility dataset curation

Publications, Small Molecule Drug Discovery

Emerging Landscape of Computational Modeling in Pharmaceutical Development

Discovery Chemistry, Publications, Small Molecule Drug Discovery

Scalable Bayesian Optimization Accelerates Process Optimization of Penicillin Production

Publications, Small Molecule Drug Discovery, Software, XFEP

Perspective on SAMPL and D3R blind prediction challenges for Physics-Based Free Energy Methods

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, 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, Small Molecule Drug Discovery, Solid State Research

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

Publications, Small Molecule Drug Discovery, Solid State Research

Prediction of the Relative Free Energies of Drug Polymorphs Above Zero Kelvin

Publications, Small Molecule Drug Discovery, Solid State Research

Computational Insights into Kinetic Hindrance Affecting Crystallization of Stable Forms of Active Pharmaceutical Ingredients

Publications, Small Molecule Drug Discovery, Solid State Research

Overcoming the difficulties of predicting conformational polymorph energetics in molecular crystals via correlated wavefunction methods

Publications, Small Molecule Drug Discovery

Guiding Lead Optimization for Solubility Improvement with Physics-Based Modeling

Publications, Small Molecule Drug Discovery, Software, XFEP

Optimal Designs for Pairwise Calculation: an Application to Free Energy Perturbation in Minimizing Prediction Variability