دورية أكاديمية
AMMOS: A Software Platform to Assist in silico Screening
| العنوان: | AMMOS: A Software Platform to Assist in silico Screening |
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| المؤلفون: | Lagorce D., Pajeva I., Pencheva T., Villoutreix B. O., Miteva M. A. |
| المصدر: | Bioautomation, Vol 13, Iss 4, Pp 143-150 (2009) |
| بيانات النشر: | Academic Publishing House, 2009. |
| سنة النشر: | 2009 |
| المجموعة: | LCC:Biotechnology LCC:Biology (General) |
| مصطلحات موضوعية: | Virtual ligand screening, Structure-based drug design, Molecular mechanics, 3D generation, Biotechnology, TP248.13-248.65, Biology (General), QH301-705.5 |
| الوصف: | Three software packages based on the common platform of AMMOS (Automated Molecular Mechanics Optimization tool for in silico Screening) for assisting virtual ligand screening purposes have been recently developed. DG-AMMOS allows generation of 3D conformations of small molecules using distance geometry and molecular mechanics optimization. AMMOS_SmallMol is a package for structural refinement of compound collections that can be used prior to docking experiments. AMMOS_ProtLig is a package for energy minimization of protein-ligand complexes. It performs an automatic procedure for molecular mechanics minimization at different levels of flexibility - from rigid to fully flexible structures of both the ligand and the receptor. The packages have been tested on small molecules with a high structural diversity and proteins binding sites of completely different geometries and physicochemical properties. The platform is developed as an open source software and can be used in a broad range of in silico drug design studies. |
| نوع الوثيقة: | article |
| وصف الملف: | electronic resource |
| اللغة: | English |
| تدمد: | 1313-261X 1312-451X |
| Relation: | http://www.clbme.bas.bg/bioautomation/2009/vol_13.4/files/13.4_3.03.pdf; https://doaj.org/toc/1313-261X; https://doaj.org/toc/1312-451X |
| URL الوصول: | https://doaj.org/article/4b87b2e075c84086827bc7dfbc2813a8 |
| رقم الأكسشن: | edsdoj.4b87b2e075c84086827bc7dfbc2813a8 |
| قاعدة البيانات: | Directory of Open Access Journals |
Full Text Finder | تدمد: | 1313261X 1312451X |
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