Accurate and efficient conformational search solution

Life Science: ConfGen

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

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Generate fewer efficient conformations, which results in faster search speeds for downstream applications and enhanced enrichment without sacrificing accuracy
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Accurately identify local torsional minima as dictated on a case-by-case basis using single-point energy calculations
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Choose from several well-validated preset options for full control over individual settings or select a project-appropriate compromise between speed and accuracy
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Reproduce low RMSD bioactive conformations at an exceptional speed and ability
FeaturedAccurate and rapid conformation generation with ConfGen

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 paper

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Browse the list of peer-reviewed publications using Schrödinger technology in related application areas.

Life Science
Benchmarking Commercial Conformer Ensemble Generators
Life Science
Drug-like Bioactive Structures and Conformational Coverage with the LigPrep/ConfGen Suite: Comparison to Programs MOE and Catalyst
Life Science
ConfGen: A Conformational Search Method for Efficient Generation of Bioactive Conformers
Life Science
Bioguided discovery and pharmacophore modeling of the mycotoxic indole diterpene alkaloids penitrems as breast cancer proliferation, migration, and invasion inhibitors
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Optimization, Pharmacophore Modeling and 3D-QSAR Studies of Sipholanes as Breast Cancer Migration and Proliferation Inhibitors
Life Science
Exploring Conformational Search Protocols for Ligand-based Virtual Screening and 3-D QSAR Modeling
Life Science
Improved docking of polypeptides with Glide
Life Science
Boosting virtual screening enrichments with data fusion: Coalescing hits from two-dimensional fingerprints, shape, and docking

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