An integrated computational workflow for efficient and quantitative modeling of renin inhibitors
| Autor: | Govindan Subramanian, Shashidhar N. Rao |
|---|---|
| Rok vydání: | 2012 |
| Předmět: |
Binding Sites
Databases Factual Chemistry In silico Organic Chemistry Clinical Biochemistry Quantitative Structure-Activity Relationship Pharmaceutical Science computer.software_genre Biochemistry Combinatorial chemistry Protein Structure Tertiary Small Molecule Libraries Workflow Renin Drug Discovery Humans Molecular Medicine Computer Simulation Deconvolution Data mining Molecular Biology computer Software |
| Zdroj: | Bioorganic & Medicinal Chemistry. 20:851-858 |
| ISSN: | 0968-0896 |
| Popis: | A new integrated computational workflow that couples the strength of the molecular overlay methods to achieve rapid and automated alignments along with 3D-QSAR techniques like CoMFA® and CoMSIA for quantitative binding affinity prediction is presented. The results obtained from such techniques are compared with rule-based Topomer CoMFA® method, where possible. The developed 3D-QSAR models were prospectively used to predict the affinities of new compounds designed through R-group deconvolution starting from the core chemical scaffold and subsequent virtual combinatorial library enumeration. The general applicability of the seamless in silico modeling workflow is demonstrated using several datasets reported for small molecule inhibitors of renin. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
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