Conformational Sampling of Small Molecules With iCon: Performance Assessment in Comparison With OMEGA

Conformational Sampling of Small Molecules With iCon: Performance Assessment in Comparison With OMEGA

Herein we present the algorithm and performance assessment of our newly developed conformer generator iCon that was implemented in LigandScout 4.0. Two data sets of high-quality X-ray structures of drug-like small molecules originating from the Protein Data Bank (200 ligands) and the Cambridge Struc...

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Bibliographic Details
Main Authors: Giulio Poli, Thomas Seidel, Thierry Langer
Format: Article
Language:English
Published: Frontiers Media S.A. 2018-06-01
Series:Frontiers in Chemistry
Subjects:
conformer generation
conformational analysis
drug design
pharmacophore modeling
virtual screening
Online Access:https://www.frontiersin.org/article/10.3389/fchem.2018.00229/full

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https://www.frontiersin.org/article/10.3389/fchem.2018.00229/full

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