BindingDB in 2015: A public database for medicinal chemistry, computational chemistry and systems pharmacology - Wikidata - thesis-toulmin - TriplyDB

BindingDB in 2015: A public database for medicinal chemistry, computational chemistry and systems pharmacology

BindingDB in 2015: A public database for medicinal chemistry, computational chemistry and systems pharmacology

http://www.wikidata.org/entity/Q28603124

about

Minimal Functional Sites in Metalloproteins and Their Usage in Structural Bioinformatics IDAAPM: integrated database of ADMET and adverse effects of predictive modeling based on FDA approved drug data PubChem BioAssay: 2017 update The ChEMBL database in 2017 BIGCHEM: Challenges and Opportunities for Big Data Analysis in Chemistry The BioGRID interaction database: 2017 update HEDD: the human epigenetic drug database ExCAPE-DB: an integrated large scale dataset facilitating Big Data analysis in chemogenomics Identification of novel Nicotinamide Phosphoribosyltransferase (NAMPT) inhibitors using computational approaches.Harnessing public domain data to discover and validate therapeutic targets.Big Data Mining and Adverse Event Pattern Analysis in Clinical Drug Trials The polypharmacology browser: a web-based multi-fingerprint target prediction tool using ChEMBL bioactivity data Enhance the performance of current scoring functions with the aid of 3D protein-ligand interaction fingerprints.The 2016 database issue of Nucleic Acids Research and an updated molecular biology database collection.Getting the most out of PubChem for virtual screening Three-Dimensional Biologically Relevant Spectrum (BRS-3D): Shape Similarity Profile Based on PDB Ligands as Molecular Descriptors.SPOT-ligand 2: improving structure-based virtual screening by binding-homology search on an expanded structural template library.Identification of type I and type II inhibitors of c-Yes kinase using in silico and experimental techniques.Systems Pharmacology-Based Discovery of Natural Products for Precision Oncology Through Targeting Cancer Mutated Genes.Continuum Electrostatics Approaches to Calculating pKas and Ems in Proteins.Performance of HADDOCK and a simple contact-based protein-ligand binding affinity predictor in the D3R Grand Challenge 2.Exploring Protein-Protein Interactions as Drug Targets for Anti-cancer Therapy with In Silico Workflows.The potential role of in silico approaches to identify novel bioactive molecules from natural resources.NuBBEDB: an updated database to uncover chemical and biological information from Brazilian biodiversity.Informatics Approaches for Predicting, Understanding, and Testing Cancer Drug Combinations.Multiple receptor-ligand based pharmacophore modeling and molecular docking to screen the selective inhibitors of matrix metalloproteinase-9 from natural products.In silico polypharmacology of natural products.Using the MEROPS Database for Investigation of Lysosomal Peptidases, Their Inhibitors, and Substrates.Current situation and future usage of anticancer drug databases.Conformational energy range of ligands in protein crystal structures: The difficult quest for accurate understanding.cBinderDB: a covalent binding agent database.Systematic integration of biomedical knowledge prioritizes drugs for repurposing.Designing Dietary Recommendations Using System Level Interactomics Analysis and Network-Based Inference.System Pharmacology-Based Dissection of the Synergistic Mechanism of Huangqi and Huanglian for Diabetes Mellitus.Comparative analyses of structural features and scaffold diversity for purchasable compound libraries.Assessment of the significance of patent-derived information for the early identification of compound-target interaction hypotheses.Virtual screening approach to identifying influenza virus neuraminidase inhibitors using molecular docking combined with machine-learning-based scoring function.Quantitative and Systems Pharmacology 3. Network-Based Identification of New Targets for Natural Products Enables Potential Uses in Aging-Associated Disorders.Structure-based prediction of ligand-protein interactions on a genome-wide scale.NPASS: natural product activity and species source database for natural product research, discovery and tool development.

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P2860

BindingDB in 2015: A public database for medicinal chemistry, computational chemistry and systems pharmacology

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2016年の論文

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George Nicola

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Jenny Chong

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P2860

InChI, the IUPAC International Chemical Identifier

The Protein Data Bank

The Reactome pathway knowledgebase

DrugBank 4.0: shedding new light on drug metabolism

BindingDB: a web-accessible database of experimentally determined protein-ligand binding affinities

Basic local alignment search tool

The ChEMBL bioactivity database: an update

The Protein Data Bank: a computer-based archival file for macromolecular structures

SMILES, a chemical language and information system. 1. Introduction to methodology and encoding rules

UniChem: a unified chemical structure cross-referencing and identifier tracking system

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10.1093/NAR/GKV1072

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D1

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44

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