Molecular Shape and Medicinal Chemistry: A Perspective - Wikidata - awgldk - TriplyDB

Molecular Shape and Medicinal Chemistry: A Perspective

Molecular Shape and Medicinal Chemistry: A Perspective

http://www.wikidata.org/entity/Q27659860

about

X-ray crystallography: Assessment and validation of protein-small molecule complexes for drug discovery.Rational approaches to improving selectivity in drug design Flexibility of the flap in the active site of BACE1 as revealed by crystal structures and molecular dynamics simulations Discovery of Novel Trypanosoma brucei Phosphodiesterase B1 Inhibitors by Virtual Screening against the Unliganded TbrPDEB1 Crystal Structure Natural-product-derived fragments for fragment-based ligand discovery Hitting the target: fragment screening with acoustic in situ co-crystallization of proteins plus fragment libraries on pin-mounted data-collection micromeshes.PubChem structure–activity relationship (SAR) clusters Stereoselective virtual screening of the ZINC database using atom pair 3D-fingerprints Mechanistic and functional differentiation of tapentadol and tramadol Ultrafast shape recognition: method and applications Probing of exosites leads to novel inhibitor scaffolds of HCV NS3/4A proteinase MetMaxStruct: A Tversky-Similarity-Based Strategy for Analysing the (Sub)Structural Similarities of Drugs and Endogenous Metabolites Pharmit: interactive exploration of chemical space PoLi: A Virtual Screening Pipeline Based on Template Pocket and Ligand Similarity.Ultrafast protein structure-based virtual screening with Panther.CSAR benchmark exercise 2011-2012: evaluation of results from docking and relative ranking of blinded congeneric series Identification and synthesis of N-(thiophen-2-yl) benzamide derivatives as BRAF(V600E) inhibitors.Expanding the fragrance chemical space for virtual screening PubChem3D: Diversity of shape.A multi-fingerprint browser for the ZINC database PubChem3D: Similar conformers PubChem3D: Biologically relevant 3-D similarity Optimisation of the anti-Trypanosoma brucei activity of the opioid agonist U50488 PubChem3D: a new resource for scientists Shape-based virtual screening with volumetric aligned molecular shapes The future of molecular dynamics simulations in drug discovery.USRCAT: real-time ultrafast shape recognition with pharmacophoric constraints POVME 2.0: An Enhanced Tool for Determining Pocket Shape and Volume Characteristics Probes for narcotic receptor mediated phenomena. Part 42: synthesis and in vitro pharmacological characterization of the N-methyl and N-phenethyl analogues of the racemic ortho-c and para-c oxide-bridged phenylmorphans.gWEGA: GPU-accelerated WEGA for molecular superposition and shape comparison.Insights into the mechanism of inhibition of CXCR4: identification of Piperidinylethanamine analogs as anti-HIV-1 inhibitors.Graph theoretical representation of atomic asymmetry and molecular chirality of benzenoids in two-dimensional space.Biochemical evaluation of virtual screening methods reveals a cell-active inhibitor of the cancer-promoting phosphatases of regenerating liver.Knowledge-guided docking: accurate prospective prediction of bound configurations of novel ligands using Surflex-Dock.Progress in visual representations of chemical space.Prospective evaluation of shape similarity based pose prediction method in D3R Grand Challenge 2015.Surflex-Dock: Docking benchmarks and real-world application.Development of a novel class of B-Raf(V600E)-selective inhibitors through virtual screening and hierarchical hit optimization The role of tyrosine 71 in modulating the flap conformations of BACE1.HIV-1 Integrase Strand Transfer Inhibitors with Reduced Susceptibility to Drug Resistant Mutant Integrases

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P2860

Molecular Shape and Medicinal Chemistry: A Perspective

http://www.wikidata.org/entity/Q27659860

description

2010 nî lūn-bûn

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2010 թուականի Մայիսին հրատարակուած գիտական յօդուած

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2010 թվականի մայիսին հրատարակված գիտական հոդված

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2010年の論文

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2010年論文

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2010年論文

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2010年論文

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2010年論文

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2010年論文

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2010年论文

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name

Molecular Shape and Medicinal Chemistry: A Perspective

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Molecular Shape and Medicinal Chemistry: A Perspective

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Molecular Shape and Medicinal Chemistry: A Perspective

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Molecular Shape and Medicinal Chemistry: A Perspective

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Molecular Shape and Medicinal Chemistry: A Perspective

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Molecular Shape and Medicinal Chemistry: A Perspective

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Molecular Shape and Medicinal Chemistry: A Perspective

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Molecular Shape and Medicinal Chemistry: A Perspective

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Molecular Shape and Medicinal Chemistry: A Perspective

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Journal of Medicinal Chemistry

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Molecular Shape and Medicinal Chemistry: A Perspective

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Ajay N Jain

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Andrew C Good

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Anthony Nicholls

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Brian Kelley

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Georgia B McGaughey

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Gregory Warren

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J Andrew Grant

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James A Haigh

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Robert P Sheridan

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Scott P Brown

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P2860

The Protein Data Bank

Improved methods for building protein models in electron density maps and the location of errors in these models

2-Amino-3,4-dihydroquinazolines as inhibitors of BACE-1 (beta-site APP cleaving enzyme): Use of structure based design to convert a micromolar hit into a nanomolar lead

Discovery and X-ray crystallographic analysis of a spiropiperidine iminohydantoin inhibitor of beta-secretase

Coot: model-building tools for molecular graphics

Refinement of severely incomplete structures with maximum likelihood in BUSTER-TNT

Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings

Gaussian docking functions

Non-peptide fibrinogen receptor antagonists. 1. Discovery and design of exosite inhibitors

A shape-based 3-D scaffold hopping method and its application to a bacterial protein-protein interaction

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3862-86

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2225076

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10.1021/JM900818S

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10

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41450123

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20158188

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