KNIME Workflow to Assess PAINS Filters in SMARTS Format. Comparison of RDKit and Indigo Cheminformatics Libraries.
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NIH Image to ImageJ: 25 years of image analysisOpen Source Drug Discovery: Highly Potent Antimalarial Compounds Derived from the Tres Cantos ArylpyrrolesMetMaxStruct: A Tversky-Similarity-Based Strategy for Analysing the (Sub)Structural Similarities of Drugs and Endogenous MetabolitesScreening Chemicals for Receptor-Mediated Toxicological and Pharmacological Endpoints: Using Public Data to Build Screening Tools within a KNIME Workflow.Data-driven approaches used for compound library design, hit triage and bioactivity modeling in high-throughput screening.The essential roles of chemistry in high-throughput screening triageMitigating risk in academic preclinical drug discovery.Identification and Structure-Activity Relationship Studies of Small-Molecule Inhibitors of the Methyllysine Reader Protein Spindlin1.Large-scale bioactivity analysis of the small-molecule assayed proteomeVSPrep: A General KNIME Workflow for the Preparation of Molecules for Virtual Screening.Discovery of New Anti-Schistosomal Hits by Integration of QSAR-Based Virtual Screening and High Content Screening.The apparent permeabilities of Caco-2 cells to marketed drugs: magnitude, and independence from both biophysical properties and endogenite similarities.A 'rule of 0.5' for the metabolite-likeness of approved pharmaceutical drugs.Analysis of drug-endogenous human metabolite similarities in terms of their maximum common substructures.Pharmacological use of a novel scaffold, anomeric N,N-diarylamino tetrahydropyran: molecular similarity search, chemocentric target profiling, and experimental evidence.Multi-objective molecular de novo design by adaptive fragment prioritization.Comprehensive Synthesis of Amino Acid-Derived Thiazole Peptidomimetic Analogues to Understand the Enigmatic Drug/Substrate-Binding Site of P-Glycoprotein.Seven Year Itch: Pan-Assay Interference Compounds (PAINS) in 2017-Utility and Limitations.Targeting a Subpocket in Trypanosoma brucei Phosphodiesterase B1 (TbrPDEB1) Enables the Structure-Based Discovery of Selective Inhibitors with Trypanocidal Activity.Cytoprotective Drug-Tissue Plasminogen Activator Protease Interaction Assays: Screening of Two Novel Cytoprotective Chromones.Open chemoinformatic resources to explore the structure, properties and chemical space of molecules
P2860
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P2860
KNIME Workflow to Assess PAINS Filters in SMARTS Format. Comparison of RDKit and Indigo Cheminformatics Libraries.
description
2011 nî lūn-bûn
@nan
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
2011年论文
@zh
2011年论文
@zh-cn
name
KNIME Workflow to Assess PAINS ...... igo Cheminformatics Libraries.
@ast
KNIME Workflow to Assess PAINS ...... igo Cheminformatics Libraries.
@en
type
label
KNIME Workflow to Assess PAINS ...... igo Cheminformatics Libraries.
@ast
KNIME Workflow to Assess PAINS ...... igo Cheminformatics Libraries.
@en
prefLabel
KNIME Workflow to Assess PAINS ...... igo Cheminformatics Libraries.
@ast
KNIME Workflow to Assess PAINS ...... igo Cheminformatics Libraries.
@en
P2093
P2860
P921
P356
P1476
KNIME Workflow to Assess PAINS ...... igo Cheminformatics Libraries.
@en
P2093
Jonathan B Baell
Rajarshi Guha
Simon Saubern
P2860
P304
P356
10.1002/MINF.201100076
P577
2011-08-04T00:00:00Z