ConfGen
Accurate and efficient conformational search solution
Explore ligand conformational landscape to produce plausible, thermodynamically accessible structures
ConfGen is a knowledge-based method that combines empirically derived heuristics and physics-based force field calculations to efficiently produce high-quality, diverse, low-energy 3D conformers of small molecules. It improves the recovery of bioactive conformations among generated conformers and drastically speeds conformer generation in ligand-based virtual screening.
Key Capabilities
Generate fewer efficient conformations, which results in faster search speeds for downstream applications and enhanced enrichment without sacrificing accuracy
Accurately identify local torsional minima as dictated on a case-by-case basis using single-point energy calculations
Choose from several well-validated preset options for full control over individual settings or select a project-appropriate compromise between speed and accuracy
Reproduce low RMSD bioactive conformations at an exceptional speed and ability
Featured
Accurate and rapid conformation generation with ConfGen
Given its exceptional speed and ability to reproduce low RMSD bioactive conformations, ConfGen is the ideal solution for generating conformations for ligand-based virtual screening. This white paper outlines the speed and accuracy of ConfGen for virtual screening applications.
Read the white paperDocumentation & Tutorials
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Publications
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