Articles tagged with “molecular-modeling”

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

GenAI Proof of Concept in Pharma: Accelerating Drug Discovery and Development

A comprehensive exploration of generative AI proof of concepts in pharmaceutical research, examining real-world applications, implementation strategies, and measurable outcomes across the drug development pipeline.

35 min read

4/19/2025

generative-ai pharmaceutical drug-discovery clinical-trials proof-of-concept machine-learning artificial-intelligence research-and-development data-analytics molecular-modeling protein-folding clinical-data-analysis