How similar are similarity searching methods? A principal component analysis of molecular descriptor space.
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Structure and dynamics of molecular networks: a novel paradigm of drug discovery: a comprehensive reviewDiscovery of Novel Small-Molecule Inhibitors of BRD4 Using Structure-Based Virtual ScreeningWhy is Tanimoto index an appropriate choice for fingerprint-based similarity calculations?Comparing structural fingerprints using a literature-based similarity benchmarkA multi-label approach to target prediction taking ligand promiscuity into accountTarget enhanced 2D similarity search by using explicit biological activity annotations and profilesTarget prediction utilising negative bioactivity data covering large chemical spaceBioalerts: 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 librariesSimilar compounds versus similar conformers: complementarity between PubChem 2-D and 3-D neighboring setsA generalizable definition of chemical similarity for read-acrossOptimal assignment methods for ligand-based virtual screeningRational methods for the selection of diverse screening compoundsWhich compound to select in lead optimization? Prospectively validated proteochemometric models guide preclinical developmentUnderstanding and classifying metabolite space and metabolite-likenessSignificantly improved HIV inhibitor efficacy prediction employing proteochemometric models generated from antivirogram dataOnline chemical modeling environment (OCHEM): web platform for data storage, model development and publishing of chemical informationThe LUX Score: A Metric for Lipidome HomologyIdentification of a Novel Inhibitory Allosteric Site in p38αOpen-source platform to benchmark fingerprints for ligand-based virtual screeningComputational prediction of metabolism: sites, products, SAR, P450 enzyme dynamics, and mechanismsProteochemometric modeling in a Bayesian framework.Effects of multiple conformers per compound upon 3-D similarity search and bioassay data analysis.Are phylogenetic trees suitable for chemogenomics analyses of bioactivity data sets: the importance of shared active compounds and choosing a suitable data embedding method, as exemplified on Kinases.DG-AMMOS: a new tool to generate 3d conformation of small molecules using distance geometry and automated molecular mechanics optimization for in silico screeningCAESAR models for developmental toxicity.Increased diversity of libraries from libraries: chemoinformatic analysis of bis-diazacyclic libraries.Frog2: Efficient 3D conformation ensemble generator for small compounds.How similar are those molecules after all? Use two descriptors and you will have three different answers.Optimization and visualization of the edge weights in optimal assignment methods for virtual screening.Quantifying structure and performance diversity for sets of small molecules comprising small-molecule screening collections.Small-Molecule Library Subset Screening as an Aid for Accelerating Lead Identification.CFam: a chemical families database based on iterative selection of functional seeds and seed-directed compound clustering.Identification of binding sites and favorable ligand binding moieties by virtual screening and self-organizing map analysis.An overview of molecular fingerprint similarity search in virtual screening.Selecting, Acquiring, and Using Small Molecule Libraries for High-Throughput Screening.Ligand Similarity Complements Sequence, Physical Interaction, and Co-Expression for Gene Function Prediction.Improved large-scale prediction of growth inhibition patterns using the NCI60 cancer cell line panel.Using molecular features of xenobiotics to predict hepatic gene expression response
P2860
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P2860
How similar are similarity searching methods? A principal component analysis of molecular descriptor space.
description
2009 nî lūn-bûn
@nan
2009年の論文
@ja
2009年学术文章
@wuu
2009年学术文章
@zh
2009年学术文章
@zh-cn
2009年学术文章
@zh-hans
2009年学术文章
@zh-my
2009年学术文章
@zh-sg
2009年學術文章
@yue
2009年學術文章
@zh-hant
name
How similar are similarity sea ...... of molecular descriptor space.
@en
How similar are similarity sea ...... of molecular descriptor space.
@nl
type
label
How similar are similarity sea ...... of molecular descriptor space.
@en
How similar are similarity sea ...... of molecular descriptor space.
@nl
prefLabel
How similar are similarity sea ...... of molecular descriptor space.
@en
How similar are similarity sea ...... of molecular descriptor space.
@nl
P2093
P356
P1476
How similar are similarity sea ...... of molecular descriptor space.
@en
P2093
Andreas Bender
John W Davies
Meir Glick
Sai Chetan K Sukuru
P304
P356
10.1021/CI800249S
P577
2009-01-01T00:00:00Z