Virtual screening with AutoDock Vina and the common pharmacophore engine of a low diversity library of fragments and hits against the three allosteric sites of HIV integrase: participation in the SAMPL4 protein-ligand binding challenge.
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| Title: | Virtual screening with AutoDock Vina and the common pharmacophore engine of a low diversity library of fragments and hits against the three allosteric sites of HIV integrase: participation in the SAMPL4 protein-ligand binding challenge. |
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| Authors: | Perryman AL; Department of Integrative Structural & Computational Biology, The Scripps Research Institute, La Jolla, CA, USA., Santiago DN; Department of Integrative Structural & Computational Biology, The Scripps Research Institute, La Jolla, CA, USA., Forli S; Department of Integrative Structural & Computational Biology, The Scripps Research Institute, La Jolla, CA, USA., Martins DS; Department of Integrative Structural & Computational Biology, The Scripps Research Institute, La Jolla, CA, USA.; Departamento de Química e Bioquímica, Faculdade de Ciências, Universidade do Porto, Porto, Portugal., Olson AJ; Department of Integrative Structural & Computational Biology, The Scripps Research Institute, La Jolla, CA, USA. |
| Source: | Journal of computer-aided molecular design [J Comput Aided Mol Des] 2014 Apr; Vol. 28 (4), pp. 429-441. Date of Electronic Publication: 2014 Feb 04. |
| Publication Type: | Journal Article; Research Support, N.I.H., Extramural |
| Journal Info: | Publisher: Springer Country of Publication: Netherlands NLM ID: 8710425 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1573-4951 (Electronic) Linking ISSN: 0920654X NLM ISO Abbreviation: J Comput Aided Mol Des Subsets: MEDLINE |
| Database: | MEDLINE Ultimate |
| ISSN: | 1573-4951 |
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| DOI: | 10.1007/s10822-014-9709-3 |
