Maximum unbiased validation (MUV) data sets for virtual screening based on PubChem bioactivity data.
about
Machine-learning scoring functions to improve structure-based binding affinity prediction and virtual screeningProfiling animal toxicants by automatically mining public bioassay data: a big data approach for computational toxicologyCheminformatics analysis of the AR agonist and antagonist datasets in PubChemFiltered circular fingerprints improve either prediction or runtime performance while retaining interpretabilityComparing structural fingerprints using a literature-based similarity benchmarkApplying DEKOIS 2.0 in structure-based virtual screening to probe the impact of preparation procedures and score normalizationLarge scale study of multiple-molecule queriesInhibitors of Helicobacter pylori protease HtrA found by 'virtual ligand' screening combat bacterial invasion of epitheliaOpen-source platform to benchmark fingerprints for ligand-based virtual screeningInvestigating the correlations among the chemical structures, bioactivity profiles and molecular targets of small moleculesBuilding a virtual ligand screening pipeline using free software: a surveyDeep learning for computational chemistry.Exploiting open data: a new era in pharmacoinformatics.Benchmarking methods and data sets for ligand enrichment assessment in virtual screening.Comparative modeling and benchmarking data sets for human histone deacetylases and sirtuin families.Enrichment assessment of multiple virtual screening strategies for Toll-like receptor 8 agonists based on a maximal unbiased benchmarking data set.A novel method for mining highly imbalanced high-throughput screening data in PubChem.An unbiased method to build benchmarking sets for ligand-based virtual screening and its application to GPCRsiDrug: a web-accessible and interactive drug discovery and design platform.Pharmacophore alignment search tool: influence of the third dimension on text-based similarity searching.Effect of Binding Pose and Modeled Structures on SVMGen and GlideScore Enrichment of Chemical Libraries.Pharmer: efficient and exact pharmacophore searchExploiting PubChem for Virtual Screening.PubChem applications in drug discovery: a bibliometric analysisEvaluating the predictivity of virtual screening for ABL kinase inhibitors to hinder drug resistancePharmacophore modeling and virtual screening for novel acidic inhibitors of microsomal prostaglandin E₂ synthase-1 (mPGES-1)Improved prediction of drug-target interactions using regularized least squares integrating with kernel fusion technique.Getting the most out of PubChem for virtual screeningLow Data Drug Discovery with One-Shot Learning.Fragment oriented molecular shapesInnovative computer-aided methods for the discovery of new kinase ligands.Molecular graph convolutions: moving beyond fingerprints.Protein-Ligand Scoring with Convolutional Neural Networks.Pharmacophore-based screening and drug repurposing exemplified on glycogen synthase kinase-3 inhibitors.RADER: a RApid DEcoy Retriever to facilitate decoy based assessment of virtual screening.Condorcet and borda count fusion method for ligand-based virtual screeningInformation Theory and Voting Based Consensus Clustering for Combining Multiple Clusterings of Chemical Structures.Effectiveness of 2D fingerprints for scaffold hopping.Adapting Document Similarity Measures for Ligand-Based Virtual Screening.A Quantum-Based Similarity Method in Virtual Screening.
P2860
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P2860
Maximum unbiased validation (MUV) data sets for virtual screening based on PubChem bioactivity data.
description
2009 nî lūn-bûn
@nan
2009 թուականի Փետրուարին հրատարակուած գիտական յօդուած
@hyw
2009 թվականի փետրվարին հրատարակված գիտական հոդված
@hy
2009年の論文
@ja
2009年論文
@yue
2009年論文
@zh-hant
2009年論文
@zh-hk
2009年論文
@zh-mo
2009年論文
@zh-tw
2009年论文
@wuu
name
Maximum unbiased validation (M ...... d on PubChem bioactivity data.
@ast
Maximum unbiased validation (M ...... d on PubChem bioactivity data.
@en
type
label
Maximum unbiased validation (M ...... d on PubChem bioactivity data.
@ast
Maximum unbiased validation (M ...... d on PubChem bioactivity data.
@en
prefLabel
Maximum unbiased validation (M ...... d on PubChem bioactivity data.
@ast
Maximum unbiased validation (M ...... d on PubChem bioactivity data.
@en
P356
P1476
Maximum unbiased validation (M ...... d on PubChem bioactivity data.
@en
P2093
Sebastian G Rohrer
P304
P356
10.1021/CI8002649
P50
P577
2009-02-01T00:00:00Z