Small Molecule Drug Discovery Archives - Page 2 of 2 - XtalPi

Small Molecule Drug Discovery

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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