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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Detalles Bibliográficos
Autores principales: Poli, Giulio, Seidel, Thomas, Langer, Thierry
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Frontiers Media S.A. 2018
Materias:
Chemistry
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6018197/
https://www.ncbi.nlm.nih.gov/pubmed/29971231
http://dx.doi.org/10.3389/fchem.2018.00229

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6018197/
https://www.ncbi.nlm.nih.gov/pubmed/29971231
http://dx.doi.org/10.3389/fchem.2018.00229

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