about
XModeScore: a novel method for accurate protonation/tautomer-state determination using quantum-mechanically driven macromolecular X-ray crystallographic refinement.ZINC--a free database of commercially available compounds for virtual screeningApplying DEKOIS 2.0 in structure-based virtual screening to probe the impact of preparation procedures and score normalizationInsights into the complex formed by matrix metalloproteinase-2 and alloxan inhibitors: molecular dynamics simulations and free energy calculationsExperimental and Chemoinformatics Study of Tautomerism in a Database of Commercially Available Screening SamplesThe pK(a) Distribution of Drugs: Application to Drug DiscoveryHere be dragons: docking and screening in an uncharted region of chemical spaceLet's not forget tautomers.Combinatorial-computational-chemoinformatics (C3) approach to finding and analyzing low-energy tautomers.Tautomerism in large databases.Enumeration of ring-chain tautomers based on SMIRKS rules.Ambit-Tautomer: An Open Source Tool for Tautomer Generation.Tautomerism and magnesium chelation of HIV-1 integrase inhibitors: a theoretical study.Computations of standard binding free energies with molecular dynamics simulations.Binding of small-molecule ligands to proteins: "what you see" is not always "what you get".The role of protonation states in ligand-receptor recognition and binding.Rigorous incorporation of tautomers, ionization species, and different binding modes into ligand-based and receptor-based 3D-QSAR methods.Binding Kinetics in Drug Discovery.Determination of Tetracycline in Pharmaceutical Preparation by Molecular and Atomic Absorption Spectrophotometry and High Performance Liquid Chromatography via Complex Formation with Au(III) and Hg(II) Ions in SolutionsHigh-performance liquid chromatography thermodynamic study of new potential antiepileptic compounds on a cholesterol column using isocratic elution with methanol/water and acetonitrile/water eluent systems.Molecular structure of clonidine: gas-phase electron diffraction, single-crystal X-ray diffraction and quantum chemical studies.A Branch-and-Bound Approach for Tautomer Enumeration.Supramolecular stabilization of metastable tautomers in solution and the solid state.Batch tautomer generation with MolTPC.Tautomerism in structure-based 3D pharmacophore modeling.PubChem chemical structure standardizationDesigning a ligand for pharmaceutical purposesUnderstanding drug-likenessTautomerism and multiple modelling enhance the efficacy of QSAR: antimalarial activity of phosphoramidate and phosphorothioamidate analogues of amiprophos methyl
P2860
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P2860
description
2003 nî lūn-bûn
@nan
2003年の論文
@ja
2003年論文
@yue
2003年論文
@zh-hant
2003年論文
@zh-hk
2003年論文
@zh-mo
2003年論文
@zh-tw
2003年论文
@wuu
2003年论文
@zh
2003年论文
@zh-cn
name
Tautomerism in computer-aided drug design.
@ast
Tautomerism in computer-aided drug design.
@en
type
label
Tautomerism in computer-aided drug design.
@ast
Tautomerism in computer-aided drug design.
@en
prefLabel
Tautomerism in computer-aided drug design.
@ast
Tautomerism in computer-aided drug design.
@en
P2093
P2860
P356
P1476
Tautomerism in computer-aided drug design.
@en
P2093
Gerd Folkers
Leonardo Scapozza
Patrick Ballmer
Pavel Pospisil
P2860
P304
P356
10.1081/RRS-120026975
P577
2003-01-01T00:00:00Z