Automatic generation of 3D-atomic coordinates for organic molecules
about
The Chemistry Development Kit (CDK): an open-source Java library for Chemo- and BioinformaticsMechanism of the reductive half-reaction in cellobiose dehydrogenaseCrystal structures of CbiL, a methyltransferase involved in anaerobic vitamin B biosynthesis, and CbiL in complex with S-adenosylhomocysteine--implications for the reaction mechanismFragment-based lead discovery: screening and optimizing fragments for thermolysin inhibitionBCL::Conf: small molecule conformational sampling using a knowledge based rotamer libraryCovalent docking of large libraries for the discovery of chemical probesVirtual screening for HIV protease inhibitors: a comparison of AutoDock 4 and VinaThe curious case of benzbromarone: insight into super-inhibition of cytochrome P450New synthetic thrombin inhibitors: molecular design and experimental verificationModels of protein-ligand crystal structures: trust, but verifyIn silico analysis of drug-resistant mutant of neuraminidase (N294S) against oseltamivir.Tackling the challenges posed by target flexibility in drug design.Insight into the oseltamivir resistance R292K mutation in H5N1 influenza virus: a molecular docking and molecular dynamics approach.Small molecule annotation for the Protein Data Bank.Generate: a program for 3-D structure generation and conformational analysis of peptides and peptidomimetics.Using ZINC to acquire a virtual screening library.Pharmacophore-based virtual screening versus docking-based virtual screening: a benchmark comparison against eight targets.Identification of broad-based HIV-1 protease inhibitors from combinatorial librariesDesign of a multi-purpose fragment screening library using molecular complexity and orthogonal diversity metrics.The quaternary structure of the Saccharomyces cerevisiae succinate dehydrogenase. Homology modeling, cofactor docking, and molecular dynamics simulation studies.Discovery of 2-(2-benzoxazoyl amino)-4-aryl-5-cyanopyrimidine as negative allosteric modulators (NAMs) of metabotropic glutamate receptor 5 (mGlu₅): from an artificial neural network virtual screen to an in vivo tool compound.Iterative experimental and virtual high-throughput screening identifies metabotropic glutamate receptor subtype 4 positive allosteric modulators.Identification of a μ-δ opioid receptor heteromer-biased agonist with antinociceptive activity.Structure-based virtual screening of small-molecule antagonists of platelet integrin αIIbβ3 that do not prime the receptor to bind ligandCONFECT: conformations from an expert collection of torsion patterns.Computational and biophysical approaches to protein-protein interaction inhibition of Plasmodium falciparum AMA1/RON2 complex.Current Challenges in Development of a Database of Three-Dimensional Chemical Structures.Biological Membranes in Extreme Conditions: Simulations of Anionic Archaeal Tetraether Lipid MembranesStructure-based virtual screening of hypothetical inhibitors of the enzyme longiborneol synthase-a potential target to reduce Fusarium head blight disease.On the origins of three-dimensionality in drug-like molecules.Graph-based similarity concepts in virtual screening.Biasing conformational ensembles towards bioactive-like conformers for ligand-based drug design.Antagonists of the miRNA-Argonaute 2 Protein Complex: Anti-miR-AGOs.Chemical activation of adenylyl cyclase Rv1625c inhibits growth of Mycobacterium tuberculosis on cholesterol and modulates intramacrophage signaling.Exploration of Structural and Functional Variations Owing to Point Mutations in α-NAGA.ForceGen 3D structure and conformer generation: from small lead-like molecules to macrocyclic drugs.Targeting of AMP-activated protein kinase: prospects for computer-aided drug design.Computational Investigation and Experimental Validation of Crizotinib Resistance Conferred by C1156Y Mutant Anaplastic Lymphoma Kinase.In silico discrimination of nsSNPs in hTERT gene by means of local DNA sequence context and regularity.Discovery of Potential, Non-Toxic Influenza Virus Inhibitor by Computational Techniques.
P2860
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P2860
Automatic generation of 3D-atomic coordinates for organic molecules
description
1990 nî lūn-bûn
@nan
1990 թուականի Յունուարին հրատարակուած գիտական յօդուած
@hyw
1990 թվականի հունվարին հրատարակված գիտական հոդված
@hy
1990年の論文
@ja
1990年論文
@yue
1990年論文
@zh-hant
1990年論文
@zh-hk
1990年論文
@zh-mo
1990年論文
@zh-tw
1990年论文
@wuu
name
Automatic generation of 3D-atomic coordinates for organic molecules
@ast
Automatic generation of 3D-atomic coordinates for organic molecules
@en
type
label
Automatic generation of 3D-atomic coordinates for organic molecules
@ast
Automatic generation of 3D-atomic coordinates for organic molecules
@en
prefLabel
Automatic generation of 3D-atomic coordinates for organic molecules
@ast
Automatic generation of 3D-atomic coordinates for organic molecules
@en
P3181
P1476
Automatic generation of 3D-atomic coordinates for organic molecules
@en
P2093
C. Rudolph
J. Sadowski
P304
P3181
P356
10.1016/0898-5529(90)90156-3
P577
1990-01-01T00:00:00Z