Computational ligand-based rational design: Role of conformational sampling and force fields in model development.
about
BCL::Conf: small molecule conformational sampling using a knowledge based rotamer libraryA Teach-Discover-Treat Application of ZincPharmer: An Online Interactive Pharmacophore Modeling and Virtual Screening ToolSynthesis, modeling, and pharmacological evaluation of UMB 425, a mixed μ agonist/δ antagonist opioid analgesic with reduced tolerance liabilities.Comparing structural and transcriptional drug networks reveals signatures of drug activity and toxicity in transcriptional responses.Persistence and dioxin-like toxicity of carbazole and chlorocarbazoles in soil.Automation of the CHARMM General Force Field (CGenFF) II: assignment of bonded parameters and partial atomic charges.Automation of the CHARMM General Force Field (CGenFF) I: bond perception and atom typing.The comparison of automated clustering algorithms for resampling representative conformer ensembles with RMSD matrix.Fully Automated Quantum-Chemistry-Based Computation of Spin-Spin-Coupled Nuclear Magnetic Resonance Spectra.Pred-binding: large-scale protein-ligand binding affinity prediction.Computer-Aided Drug Design Methods.4D-LQTA-QSAR and docking study on potent Gram-negative specific LpxC inhibitors: a comparison to CoMFA modeling.Conformational Sampling of Small Molecules With iCon: Performance Assessment in Comparison With OMEGA.
P2860
Q27902310-975B7915-C7C0-4E34-9AFF-11502733B10BQ28547139-C9CB40C8-B132-4691-ABBE-A69DA753FA24Q37186178-8D472A00-F63D-4E26-9BBA-A703214008DFQ38598719-566F618E-00FD-46CA-BC2A-47268EC09D71Q38964237-05AB3A86-7B00-4304-B49A-D1F9C56463B3Q42184293-119A9DDA-C52B-4DAF-AF8B-C0645D04AAEDQ42199119-23257F8F-96E0-4E98-803F-C1BE0A67D694Q43157266-547637B6-14CC-4E3F-8AC0-18F86717AC24Q45815473-1BC9A065-C07A-4123-A5CE-05B1DB064C79Q50710661-FE432227-EB58-4B5C-9211-B2227ADDC537Q51311450-12EAA039-584D-4BFF-BD7B-C444D5911CA4Q51486138-CED2D531-44F3-4BD0-8C69-244CFAB3DB46Q55411845-48C25668-4A49-45B1-8A7B-0405B8F6276A
P2860
Computational ligand-based rational design: Role of conformational sampling and force fields in model development.
description
2011 nî lūn-bûn
@nan
2011 թուականի Մայիսին հրատարակուած գիտական յօդուած
@hyw
2011 թվականի մայիսին հրատարակված գիտական հոդված
@hy
2011年の論文
@ja
2011年論文
@yue
2011年論文
@zh-hant
2011年論文
@zh-hk
2011年論文
@zh-mo
2011年論文
@zh-tw
2011年论文
@wuu
name
Computational ligand-based rat ...... e fields in model development.
@ast
Computational ligand-based rat ...... e fields in model development.
@en
type
label
Computational ligand-based rat ...... e fields in model development.
@ast
Computational ligand-based rat ...... e fields in model development.
@en
prefLabel
Computational ligand-based rat ...... e fields in model development.
@ast
Computational ligand-based rat ...... e fields in model development.
@en
P2860
P356
P1433
P1476
Computational ligand-based rat ...... ce fields in model development
@en
P2093
Jihyun Shim
P2860
P304
P356
10.1039/C1MD00044F
P577
2011-05-01T00:00:00Z