Computational Methods in Drug Discovery
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Summary
Computer-aided drug discovery/design methods have played a major role in the development of therapeutically important small molecules for over three decades and theory behind the most important methods and recent successful applications are discussed.
- Type
- review
- Published
- 2014-01-01
- Cited by
- 2,019
- References
- 576
- OpenAlex
- https://openalex.org/W2112411768
- Semantic Scholar
- https://api.semanticscholar.org/CorpusID:2439425
Keywords
Pharmacophore, Drug discovery, Computer science, Computational biology, Ligand (biochemistry)
References
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- Topological Indices and Related Descriptors in QSAR and QSPR
- Support Vector Machines and Their Application in Chemistry and Biotechnology
- Structure-Based Functional Design of Drugs: From Target to Lead Compound
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- Intracellular quantitative detection of human thymidylate synthase engagement with an unconventional inhibitor using tetracysteine-diarsenical-probe technology
- Hybrid docking-QSAR studies of DPP-IV inhibition activities of a series of aminomethyl-piperidones
- Incorporation of side chain flexibility into protein binding pockets using MTflex.
- Current State and Future Perspectives in QSAR Models to Predict Blood- Brain Barrier Penetration in Central Nervous System Drug R&D.
- Oxyresveratrol Is a Phytoestrogen Exerting Anti-inflammatory Effects Through NF-κB and Estrogen Receptor Signaling
- Ligand-based pharmacophore model for generation of active Antidepressant-like agents from substituted 1,3,5 triazine class.
- eToxPred: a machine learning-based approach to estimate the toxicity of drug candidates
- Computational Approaches in Molecular and Systems Pharmacology: Application to Neurosignaling Membrane Proteins
- ProPairs: A Data Set for Protein-Protein Docking
- Computational and Biochemical Discovery of RSK2 as a Novel Target for Epigallocatechin Gallate (EGCG)
- Multistage virtual screening and identification of novel HIV-1 protease inhibitors by integrating SVM, shape, pharmacophore and docking methods.
- Homology modeling of DFG-in FMS-like tyrosine kinase 3 (FLT3) and structure-based virtual screening for inhibitor identification
- Identification and characterisation of small molecule inhibitors targeted to the hepatitis C virus NS2 autoprotease.
- DRUG DISCOVERY: AN APPRAISAL Review Article
- Molecular Docking and Structure-Based Drug Design Strategies
- Alzheimer's disease drug development based on Computer-Aided Drug Design.
- Enhancements to the Rosetta Energy Function Enable Improved Identification of Small Molecules that Inhibit Protein-Protein Interactions
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