about
Chemoinformatic analysis of GRAS (Generally Recognized as Safe) flavor chemicals and natural productsCrystal structure-based virtual screening for fragment-like ligands of the human histamine H(1) receptorDelineation of Polypharmacology across the Human Structural Kinome Using a Functional Site Interaction Fingerprint ApproachChemical structure identification in metabolomics: computational modeling of experimental featuresComputational methods in drug discoveryDefining the Product Chemical Space of Monoterpenoid SynthasesIn silico molecular comparisons of C. elegans and mammalian pharmacology identify distinct targets that regulate feedingImpact of similarity threshold on the topology of molecular similarity networks and clustering outcomes.Virtual Screening for UDP-Galactopyranose Mutase Ligands Identifies a New Class of Antimycobacterial AgentsThe Impact of Introducing a Histidine into an Apolar Cavity Site on Docking and Ligand RecognitionScaffold-Focused Virtual Screening: Prospective Application to the Discovery of TTK InhibitorsFragment-based screening maps inhibitor interactions in the ATP-binding site of checkpoint kinase 2Novel human ᴅ-amino acid oxidase inhibitors stabilize an active-site lid-open conformationLarge scale meta-analysis of fragment-based screening campaigns: privileged fragments and complementary technologiesjCompoundMapper: An open source Java library and command-line tool for chemical fingerprintsSmall-Molecule Allosteric Modulators of the Protein Kinase PDK1 from Structure-Based DockingWhy is Tanimoto index an appropriate choice for fingerprint-based similarity calculations?Diversity-oriented synthesis yields novel multistage antimalarial inhibitorsThe development of models to predict melting and pyrolysis point data associated with several hundred thousand compounds mined from PATENTSFiltered circular fingerprints improve either prediction or runtime performance while retaining interpretabilityComputational methods for prediction of in vitro effects of new chemical structuresComparing structural fingerprints using a literature-based similarity benchmarkA ranking method for the concurrent learning of compounds with various activity profiles.New target prediction and visualization tools incorporating open source molecular fingerprints for TB Mobile 2.0Prediction of the potency of mammalian cyclooxygenase inhibitors with ensemble proteochemometric modeling.A multi-label approach to target prediction taking ligand promiscuity into accountAtom-Atom-Path similarity and Sphere Exclusion clustering: tools for prioritizing fragment hitsAccurate and efficient target prediction using a potency-sensitive influence-relevance voterOptimizing drug–target interaction prediction based on random walk on heterogeneous networksVerifying the fully “Laplacianised” posterior Naïve Bayesian approach and moreImproving chemical similarity ensemble approach in target predictionChemically Aware Model Builder (camb): an R package for property and bioactivity modelling of small moleculesBioalerts: a python library for the derivation of structural alerts from bioactivity and toxicity data setsConsensus Diversity Plots: a global diversity analysis of chemical librariesA reliable computational workflow for the selection of optimal screening librariesAn activity canyon characterization of the pharmacological topographyPrediction-driven matched molecular pairs to interpret QSARs and aid the molecular optimization processStereoselective virtual screening of the ZINC database using atom pair 3D-fingerprintsPubChem atom environmentsQSAR modeling: where have you been? Where are you going to?
P2860
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P2860
description
2010 nî lūn-bûn
@nan
2010 թուականի Մայիսին հրատարակուած գիտական յօդուած
@hyw
2010 թվականի մայիսին հրատարակված գիտական հոդված
@hy
2010年の論文
@ja
2010年論文
@yue
2010年論文
@zh-hant
2010年論文
@zh-hk
2010年論文
@zh-mo
2010年論文
@zh-tw
2010年论文
@wuu
name
Extended-connectivity fingerprints
@ast
Extended-connectivity fingerprints
@en
type
label
Extended-connectivity fingerprints
@ast
Extended-connectivity fingerprints
@en
prefLabel
Extended-connectivity fingerprints
@ast
Extended-connectivity fingerprints
@en
P3181
P356
P1476
Extended-connectivity fingerprints
@en
P304
P3181
P356
10.1021/CI100050T
P407
P577
2010-05-24T00:00:00Z