Proteochemometric modeling as a tool to design selective compounds and for extrapolating to novel targets
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Proteochemometric modelling coupled to in silico target prediction: an integrated approach for the simultaneous prediction of polypharmacology and binding affinity/potency of small moleculesChemDes: an integrated web-based platform for molecular descriptor and fingerprint computationPrediction of the potency of mammalian cyclooxygenase inhibitors with ensemble proteochemometric modeling.Chemically Aware Model Builder (camb): an R package for property and bioactivity modelling of small moleculesBioTriangle: a web-accessible platform for generating various molecular representations for chemicals, proteins, DNAs/RNAs and their interactionsPrediction of chemical-protein interactions network with weighted network-based inference methodProteochemometric modeling of the bioactivity spectra of HIV-1 protease inhibitors by introducing protein-ligand interaction fingerprintSignificantly improved HIV inhibitor efficacy prediction employing proteochemometric models generated from antivirogram dataInsights into an original pocket-ligand pair classification: a promising tool for ligand profile predictionChemical, target, and bioactive properties of allosteric modulationProteochemometric modeling of the antigen-antibody interaction: new fingerprints for antigen, antibody and epitope-paratope interactionMultivariate PLS Modeling of Apicomplexan FabD-Ligand Interaction Space for Mapping Target-Specific Chemical Space and Pharmacophore FingerprintsProteochemometric modeling in a Bayesian framework.Computational chemogenomics: is it more than inductive transfer?Data-driven approaches used for compound library design, hit triage and bioactivity modeling in high-throughput screening.Towards predictive resistance models for agrochemicals by combining chemical and protein similarity via proteochemometric modellingStrategies for the generation, validation and application of in silico ADMET models in lead generation and optimization.Improved large-scale prediction of growth inhibition patterns using the NCI60 cancer cell line panel.The recent progress in proteochemometric modelling: focusing on target descriptors, cross-term descriptors and application scope.Active learning for computational chemogenomics.Kinome-Wide Profiling Prediction of Small Molecules.Proteochemometric model for predicting the inhibition of penicillin-binding proteins.Towards the Next Generation of Computational Chemogenomics Tools.SpotOn: High Accuracy Identification of Protein-Protein Interface Hot-Spots.Beyond the hype: deep neural networks outperform established methods using a ChEMBL bioactivity benchmark set.Maximizing computational tools for successful drug discovery.A ligand's-eye view of protein similarity.Modelling ligand selectivity of serine proteases using integrative proteochemometric approaches improves model performance and allows the multi-target dependent interpretation of features.Learning epistatic interactions from sequence-activity data to predict enantioselectivity.An improved approach for predicting drug-target interaction: proteochemometrics to molecular docking.Prediction of chemical-protein interactions: multitarget-QSAR versus computational chemogenomic methods.Proteochemometric Modeling of the Interaction Space of Carbonic Anhydrase and its Inhibitors: An Assessment of Structure-based and Sequence-based Descriptors.Prediction of PARP Inhibition with Proteochemometric Modelling and Conformal Prediction.Polypharmacology modelling using proteochemometrics (PCM): recent methodological developments, applications to target families, and future prospectsPredictive Toxicology: Modeling Chemical Induced Toxicological Response Combining Circular Fingerprints with Random Forest and Support Vector Machine
P2860
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P2860
Proteochemometric modeling as a tool to design selective compounds and for extrapolating to novel targets
description
article
@en
im Januar 2011 veröffentlichter wissenschaftlicher Artikel
@de
wetenschappelijk artikel
@nl
наукова стаття, опублікована у 2011
@uk
ലേഖനം
@ml
name
Proteochemometric modeling as ...... extrapolating to novel targets
@en
Proteochemometric modeling as ...... extrapolating to novel targets
@nl
type
label
Proteochemometric modeling as ...... extrapolating to novel targets
@en
Proteochemometric modeling as ...... extrapolating to novel targets
@nl
prefLabel
Proteochemometric modeling as ...... extrapolating to novel targets
@en
Proteochemometric modeling as ...... extrapolating to novel targets
@nl
P2093
P2860
P356
P1433
P1476
Proteochemometric modeling as ...... extrapolating to novel targets
@en
P2093
Adriaan P. IJzerman
Herman W. T. van Vlijmen
Jörg K. Wegner
P2860
P356
10.1039/C0MD00165A
P577
2011-01-01T00:00:00Z