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SDF2XYZ2SDF: how to exploit TINKER power in cheminformatics projects |
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| Authors: | Tosco Paolo Balle Thomas Shiri Fereshteh |
| Institution: | (1) Department of Drug Science, University of Torino, Via Pietro Giuria 9, 10125 Torino, Italy;(2) Department of Medicinal Chemistry, The Faculty of Pharmaceutical Sciences, University of Copenhagen, 2 Universitetsparken, 2100 Copenhagen, Denmark;(3) Faculty of Chemistry, Razi University, Baghabrisham, 6714967346 Kermanshah, Iran |
| Abstract: | An open-source tool capable of converting SD files (and virtually any other format through OpenBabel) into MMFF-typed XYZ coordinate files to be used with TINKER is described. SDF2XYZ2SDF allows including the power of TINKER molecular mechanics computations in automated cheminformatics workflows, such as conformational searches and virtual screening protocols. |
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| 本文献已被 PubMed SpringerLink 等数据库收录！ | |