In-silico analysis of SARS-CoV-2 N protein host interactors involved in Parkinson’s Disease and Dementia
Comprehensive 4D-QSAR Analysis for Predicting the Biological Activity of Quinazoline: Integrating Electron Conformational and Genetic Algorithm Approaches through a Unified Framework to Uncover Essential Pharmacophoric Features
Correlation of protein binding pocket properties with hits’ chemistries used in generation of ultra-large virtual libraries
Development of QSARs for Cysteine-containing di- and tripeptides with antioxidant activity. Influence of the cysteine position
A Deep Neural Network – Mechanistic HybridModel to Predict Pharmacokinetics in Rat
AIDD, an interactive AI-driven drug design system that uses molecular evolution and mechanistic pharmacokinetic simulation to optimize multiple property objectives simultaneously
Mur Ligase F as a New Target for the Flavonoids Quercitrin, Myricetin, and (-)-Epicatechin
The in silico identification of novel broad-spectrum antidotes for poisoning by organophosphate anticholinesterases
ChemFlow_py: A Flexible Toolkit for Docking and Rescoring
Inhibition mechanism of MRTX1133 on KRASG12D : a molecular dynamics simulation and Markov state model study
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