Articles tagged with “computational-chemistry”

A Technical Overview of Molecular Simulation Software

An analysis of leading software for molecular modeling and simulation. Learn about features, theoretical methods (MD, QM), performance, and use cases.

50 min read

9/27/2025

computational chemistry molecular modeling molecular dynamics quantum mechanics simulation software force fields drug discovery gromacs

A Comparative Analysis of Cheminformatics Platforms

An in-depth technical comparison of five cheminformatics platforms (RDKit, ChemAxon, OpenEye, Schrödinger, BIOVIA), evaluating SAR/QSAR, ADMET prediction, virtual screening, and chemical library management. Updated for 2026 with Certara-ChemAxon acquisition, ROCS X launch, and AI integration trends.

90 min read

9/27/2025

cheminformatics computational chemistry drug discovery sar analysis qsar admet prediction virtual screening molecular modeling

Software Applications in the Drug Development Lifecycle

Learn about the specialized software tools used across the drug development lifecycle, from discovery and preclinical research to manufacturing and commercialization. Updated for 2026 with ICH E6(R3), DSCSA compliance deadlines, IDMP/PMS timelines, and the latest in AI-driven drug design.

130 min read

8/29/2025

drug development drug discovery bioinformatics computational chemistry fbdd clinical trials pharmacology regulatory affairs