Bridging chemical and biological space: "target fishing" using 2D and 3D molecular descriptors.
about
Asymmetric binding to NS5A by daclatasvir (BMS-790052) and analogs suggests two novel modes of HCV inhibition.Target prediction utilising negative bioactivity data covering large chemical spaceIn silico elucidation of the molecular mechanism defining the adverse effect of selective estrogen receptor modulatorsBinding of protein kinase inhibitors to synapsin I inferred from pair-wise binding site similarity measurementsTranslating clinical findings into knowledge in drug safety evaluation--drug induced liver injury prediction system (DILIps)Large-scale chemical similarity networks for target profiling of compounds identified in cell-based chemical screensIntersection of toxicogenomics and high throughput screening in the Tox21 program: an NIEHS perspectiveLarge-scale prediction of drug-target relationshipsComputational methods to support high-content screening: from compound selection and data analysis to postulating target hypotheses.Progress in the analysis of multiple activity profile of screening data using computational approaches.Target fishing for chemical compounds using target-ligand activity data and ranking based methods.Cancer and virus leads by HTS, chemical design and SEA data miningiDrug: a web-accessible and interactive drug discovery and design platform.Bioactivities of Compounds from Elephantopus scaber, an Ethnomedicinal Plant from Southwest China.Increased diversity of libraries from libraries: chemoinformatic analysis of bis-diazacyclic libraries.Recent trends and observations in the design of high-quality screening collections.Identifying compound-target associations by combining bioactivity profile similarity search and public databases mining.Drug repositioning using in silico compound profiling.Ligand fishing from Dioscorea nipponica extract using human serum albumin functionalized magnetic nanoparticles.Virtual target screening: validation using kinase inhibitors.Diversity selection of compounds based on 'protein affinity fingerprints' improves sampling of bioactive chemical space.An index for characterization of natural and non-natural amino acids for peptidomimeticsShaping the interaction landscape of bioactive molecules.Computational ligand-based rational design: Role of conformational sampling and force fields in model development.Scaffold hopping with virtual screening from IP3 to a drug-like partial agonist of the inositol trisphosphate receptor.Three-Dimensional Biologically Relevant Spectrum (BRS-3D): Shape Similarity Profile Based on PDB Ligands as Molecular Descriptors.High-throughput electronic biology: mining information for drug discovery.How Reliable Are Ligand-Centric Methods for Target Fishing?Chemogenomic approaches to rational drug designDiscovery of aminoquinolines as a new class of potent inhibitors of heat shock protein 90 (Hsp90): Synthesis, biology, and molecular modeling.TargetHunter: an in silico target identification tool for predicting therapeutic potential of small organic molecules based on chemogenomic database.A combined bioinformatics and chemoinformatics approach for developing asymmetric bivalent AMPA receptor positive allosteric modulators as neuroprotective agentsQuantifying the relationships among drug classesQuantitative Structure-activity Relationship (QSAR) Models for Docking Score Correction.Molecular networks for the study of TCM pharmacology.Using quantitative systems pharmacology for novel drug discovery.The potential role of in silico approaches to identify novel bioactive molecules from natural resources.Extensions to In Silico Bioactivity Predictions Using Pathway Annotations and Differential Pharmacology Analysis: Application to Xenopus laevis Phenotypic Readouts.Large-Scale QSAR in Target Prediction and Phenotypic HTS Assessment.Self-organizing molecular fingerprints: a ligand-based view on drug-like chemical space and off-target prediction.
P2860
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P2860
Bridging chemical and biological space: "target fishing" using 2D and 3D molecular descriptors.
description
2006 nî lūn-bûn
@nan
2006 թուականի Նոյեմբերին հրատարակուած գիտական յօդուած
@hyw
2006 թվականի նոյեմբերին հրատարակված գիտական հոդված
@hy
2006年の論文
@ja
2006年論文
@yue
2006年論文
@zh-hant
2006年論文
@zh-hk
2006年論文
@zh-mo
2006年論文
@zh-tw
2006年论文
@wuu
name
Bridging chemical and biologic ...... and 3D molecular descriptors.
@ast
Bridging chemical and biologic ...... and 3D molecular descriptors.
@en
type
label
Bridging chemical and biologic ...... and 3D molecular descriptors.
@ast
Bridging chemical and biologic ...... and 3D molecular descriptors.
@en
prefLabel
Bridging chemical and biologic ...... and 3D molecular descriptors.
@ast
Bridging chemical and biologic ...... and 3D molecular descriptors.
@en
P2093
P356
P1476
Bridging chemical and biologic ...... and 3D molecular descriptors.
@en
P2093
James H Nettles
John W Davies
Meir Glick
P304
P356
10.1021/JM060902W
P407
P577
2006-11-01T00:00:00Z