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 Structural Database (481 molecules) were used to validate iCon's performance in the reproduction of experimental conformations. OpenEye's conformer generator OMEGA was subjected to the same evaluation and served as a reference software in this analysis. We tested several setting patterns in order to identify the most suitable and efficient ones for conformational sampling with iCon; equivalent settings were also tested on OMEGA in order to compare the results obtained from the two programs and better assess iCon's performance. Overall, this study proved that iCon is able to generate reliable representative conformational ensembles of drug-like small molecules, yielding results comparable to those showed by OMEGA, and thus is ready to serve as a valuable tool for computer-aided drug design.

• Publication year

  2018

• Venue

  Frontiers in Chemistry

• Publication date

  2018-06-19

• Fields of study

  Medicine, Chemistry, Computer Science

• Identifiers
  DOI 10.3389/fchem.2018.00229PMID 29971231PMCID 6018197
• External record

  Open on Semantic Scholar

• Source metadata

  Semantic Scholar, PubMed

• No claims are published for this paper.

• No concepts are published for this paper.

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