Multi-dimensional QSAR in drug discovery.
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Summary
This review aims at discussing recent QSAR concepts exploring higher dimensions (simulation of induced fit, simultaneous exploration of alternative binding modes, and solvation scenarios), and their benefit for the drug-discovery process.
- Type
- review
- Published
- 2007-12-01
- Cited by
- 138
- References
- 34
- OpenAlex
- https://openalex.org/W1996228494
- Semantic Scholar
- https://api.semanticscholar.org/CorpusID:38926181
Keywords
Quantitative structure–activity relationship, Drug discovery, Virtual screening, Solvation, Computational biology
References
- The PyMOL Molecular Graphics System
- MS-WHIM, new 3D theoretical descriptors derived from molecular surface properties: A comparative 3D QSAR study in a series of steroids
- Combining protein modeling and 6D-QSAR. Simulating the binding of structurally diverse ligands to the estrogen receptor.
- Implications of protein flexibility for drug discovery
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- Einfluss der Configuration auf die Wirkung der Enzyme
- The role of the European Chemicals Bureau in promoting the regulatory use of (Q)SAR methods
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- Multiple-conformation and protonation-state representation in 4D-QSAR: the neurokinin-1 receptor system.
- Multimode Ligand Binding in Receptor Site Modeling: Implementation in CoMFA
- 5D-QSAR: the key for simulating induced fit?
- Raptor: combining dual-shell representation, induced-fit simulation, and hydrophobicity scoring in receptor modeling: application toward the simulation of structurally diverse ligand sets.
- A bioavailability score.
- p-σ-π Analysis. A Method for the Correlation of Biological Activity and Chemical Structure
- Comparative molecular field analysis (CoMFA). 1. Effect of shape on binding of steroids to carrier proteins.
- Comparative molecular moment analysis (CoMMA): 3D-QSAR without molecular superposition.
- In silico modelling of ADMET—a minireview of work from 2000 to 2004
- Probing the Binding Entropy of Ligand–Protein Interactions by NMR
- A new force field for modeling metalloproteins
Cited by
- Human cytochrome P450 and personalized medicine.
- Molecular similarity and xenobiotic metabolism
- Développement et validation du logiciel S4MPLE : application au docking moléculaire et à l'optimisation de fragments assistée par ordinateur dans le cadre du fragment-based drug design
- Mathematical modelling of drug metabolism : using in silico techniques to investigate the cytochrome P450 enzyme system in hepatic reductase null mice
- Modeling of enzymatic inhibition and catalysis within the framework of the theory of intermolecular interactions
- Infrared spectroscopy as a new tool for the screening of antitumoral agents inducing original therapeutic action
- The effect of various atomic partial charge schemes to elucidate consensus activity-correlating molecular regions: a test case of diverse QSAR models
- How to generate reliable and predictive CoMFA models.
- 3D-QSAR analysis of cycloguanil derivatives as inhibitors of A16V + S108T mutant Plasmodium falciparum dihydrofolate reductase enzyme.
- Quantitative Structure–Activity Relationship Analysis of Some Thiourea Derivatives with Activities Against HIV-1 (IIIB)
- Interaction Model Based on Local Protein Substructures Generalizes to the Entire Structural Enzyme-Ligand Space
- Quantum-chemical foundations of the topological substructural molecular design.
- Purity-activity relationships of natural products: the case of anti-TB active ursolic acid.
- Recent Studies of QSAR on Inhibitors of Estrogen Receptor and Human Eosinophil Phosphodiesterase
- Enhanced QSAR Model Performance by Integrating Structural and Gene Expression Information
- Computational quantum chemistry and adaptive ligand modeling in mechanistic QSAR.
- Exploring the structural requirements for jasmonates and related compounds as novel plant growth regulators
- pkCSM: Predicting Small-Molecule Pharmacokinetic and Toxicity Properties Using Graph-Based Signatures
- Advances in human cytochrome p450 and personalized medicine.
- Quantitative structure-activity relationship study of phloroglucinol-terpene adducts as anti-leishmanial agents.
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