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Influence of Search Parameters and Criteria on Compound Selection, Promiscuity, and Pan Assay Interference Characteristics
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What this work says
Outgoing claims: the papers this work cites, builds on, or argues with.
inferredcites →https://doi.org/10.1016/j.drudis.2012.05.016openalex-snapshot
Open PHACTS: semantic interoperability for drug discovery
inferredcites →https://doi.org/10.1016/j.drudis.2013.03.002openalex-snapshot
Compound promiscuity: what can we learn from current data?
inferredcites →https://doi.org/10.1016/j.drudis.2014.02.004openalex-snapshot
Learning from ‘big data’: compounds and targets
inferredcites →https://doi.org/10.1021/ci2004434openalex-snapshot
Assessing the Confidence Level of Public Domain Compound Activity Data and the Impact of Alternative Potency Measurements on SAR Analysis
inferredcites →https://doi.org/10.1021/ci3001277openalex-snapshot
ZINC: A Free Tool to Discover Chemistry for Biology
inferredcites →https://doi.org/10.1021/ci3003304openalex-snapshot
Growth of Ligand–Target Interaction Data in ChEMBL Is Associated with Increasing and Activity Measurement-Dependent Compound Promiscuity
inferredcites →https://doi.org/10.1021/jm010385bopenalex-snapshot
Mining the National Cancer Institute's Tumor-Screening Database: Identification of Compounds with Similar Cellular Activities
inferredcites →https://doi.org/10.1021/jm300131xopenalex-snapshot
The Experimental Uncertainty of Heterogeneous Public Ki Data
inferredcites →https://doi.org/10.1021/jm901137jopenalex-snapshot
New Substructure Filters for Removal of Pan Assay Interference Compounds (PAINS) from Screening Libraries and for Their Exclusion in Bioassays
inferredcites →https://doi.org/10.1038/nchembio.118openalex-snapshot
Network pharmacology: the next paradigm in drug discovery
inferredcites →https://doi.org/10.1039/c2md20242eopenalex-snapshot
On the origins of drug polypharmacology
inferredcites →https://doi.org/10.1039/c2ra01345bopenalex-snapshot
Many structurally related drugs bind different targets whereas distinct drugs display significant target overlap
inferredcites →https://doi.org/10.1093/bioinformatics/18.1.130openalex-snapshot
The Binding Database: data management and interface design
inferredcites →https://doi.org/10.1093/nar/gkl999openalex-snapshot
BindingDB: a web-accessible database of experimentally determined protein-ligand binding affinities
inferredcites →https://doi.org/10.1093/nar/gkq1126openalex-snapshot
DrugBank 3.0: a comprehensive resource for 'Omics' research on drugs
inferredcites →https://doi.org/10.1093/nar/gkr777openalex-snapshot
ChEMBL: a large-scale bioactivity database for drug discovery
inferredcites →https://doi.org/10.1093/nar/gkt1031openalex-snapshot
The ChEMBL bioactivity database: an update
inferredcites →https://doi.org/10.1208/s12248-013-9488-0openalex-snapshot
What is the Likelihood of an Active Compound to Be Promiscuous? Systematic Assessment of Compound Promiscuity on the Basis of PubChem Confirmatory Bioassay Data
inferredcites →https://doi.org/10.1371/journal.pone.0040262openalex-snapshot
Multi-Target Drugs: The Trend of Drug Research and Development
inferredcites →https://doi.org/10.2174/1570163043334965openalex-snapshot
Strategies for Compound Selection
What points at this work
Incoming claims: where this work appears in other papers’ reference lists and arguments.
inferred← citeshttps://doi.org/10.1002/9781118819586.ch10openalex-snapshot
In Silico Approaches to Address Compound Attrition
inferred← citeshttps://doi.org/10.1002/cmdc.201500340openalex-snapshot
Systematic Assessment of Molecular Selectivity at the Level of Targets, Bioactive Compounds, and Structural Analogues
inferred← citeshttps://doi.org/10.1002/minf.201500034openalex-snapshot
Method for Systematic Assessment of Chemical Changes in Molecular Scaffolds with Conserved Topology and Application to the Analysis of Scaffold‐Activity Relationships
inferred← citeshttps://doi.org/10.1002/minf.201600030openalex-snapshot
Analyzing Promiscuity at the Level of Active Compounds and Targets
inferred← citeshttps://doi.org/10.1007/7653_2018_13openalex-snapshot
Linked Open Data: Ligand-Transporter Interaction Profiling and Beyond
inferred← citeshttps://doi.org/10.1007/978-1-4939-8639-2_11openalex-snapshot
SAR Matrix Method for Large-Scale Analysis of Compound Structure–Activity Relationships and Exploration of Multitarget Activity Spaces
inferred← citeshttps://doi.org/10.1016/j.drudis.2016.06.023openalex-snapshot
Docking optimization, variance and promiscuity for large-scale drug-like chemical space using high performance computing architectures
inferred← citeshttps://doi.org/10.1016/j.drudis.2017.07.003openalex-snapshot
Drugs as habitable planets in the space of dark chemical matter
inferred← citeshttps://doi.org/10.1016/j.mores.2026.100029openalex-snapshot
Evidence synthesis in bioactive compound efficacy exploration and biosynthesis
inferred← citeshttps://doi.org/10.1021/acs.jcim.5b00018openalex-snapshot
Strong Nonadditivity as a Key Structure–Activity Relationship Feature: Distinguishing Structural Changes from Assay Artifacts
inferred← citeshttps://doi.org/10.1021/acs.jcim.6b00769openalex-snapshot
Do Fragments and Crystallization Additives Bind Similarly to Drug-like Ligands?
inferred← citeshttps://doi.org/10.1021/acs.jcim.8b00150openalex-snapshot
The Catch-22 of Predicting hERG Blockade Using Publicly Accessible Bioactivity Data
inferred← citeshttps://doi.org/10.1021/acs.jcim.8b00385openalex-snapshot
Exploring Activity Profiles of PAINS and Their Structural Context in Target–Ligand Complexes
inferred← citeshttps://doi.org/10.1021/acs.jcim.9b00036openalex-snapshot
Exploration of Target Synergy in Cancer Treatment by Cell-Based Screening Assay and Network Propagation Analysis
inferred← citeshttps://doi.org/10.1021/acs.jmedchem.5b01746openalex-snapshot
Computational Exploration of Molecular Scaffolds in Medicinal Chemistry
inferred← citeshttps://doi.org/10.1021/acs.jmedchem.9b01101openalex-snapshot
Interpretation of Compound Activity Predictions from Complex Machine Learning Models Using Local Approximations and Shapley Values
inferred← citeshttps://doi.org/10.1021/acsomega.9b02470openalex-snapshot
Large-Scale Comparison of Alternative Similarity Search Strategies with Varying Chemical Information Contents
inferred← citeshttps://doi.org/10.1021/bk-2016-1222.ch002openalex-snapshot
Complexity and Heterogeneity of Data for Chemical Information Science
inferred← citeshttps://doi.org/10.1021/bk-2016-1222.ch003openalex-snapshot
Exploring Molecular Promiscuity from a Ligand and Target Perspective
inferred← citeshttps://doi.org/10.1039/c5md00449gopenalex-snapshot
Systematic assessment of analog relationships between bioactive compounds and promiscuity of analog sets
inferred← citeshttps://doi.org/10.1039/c5ra01730kopenalex-snapshot
Identification and analysis of the currently available high-confidence three-dimensional activity cliffs
inferred← citeshttps://doi.org/10.1039/c6ra27247aopenalex-snapshot
Identification and analysis of promiscuity cliffs formed by bioactive compounds and experimental implications
inferred← citeshttps://doi.org/10.1039/c7ra07167aopenalex-snapshot
Promiscuity of inhibitors of human protein kinases at varying data confidence levels and test frequencies
inferred← citeshttps://doi.org/10.1093/nar/gkv1192openalex-snapshot
WITHDRAWN—a resource for withdrawn and discontinued drugs
inferred← citeshttps://doi.org/10.1093/nar/gkx1088openalex-snapshot
SuperDRUG2: a one stop resource for approved/marketed drugs
inferred← citeshttps://doi.org/10.1186/s13321-021-00539-7openalex-snapshot
Probabilistic Random Forest improves bioactivity predictions close to the classification threshold by taking into account experimental uncertainty
inferred← citeshttps://doi.org/10.1208/s12248-015-9737-5openalex-snapshot
Structural and Activity Profile Relationships Between Drug Scaffolds
inferred← citeshttps://doi.org/10.12688/f1000research.8357.1openalex-snapshot
Activity-relevant similarity values for fingerprints and implications for similarity searching
inferred← citeshttps://doi.org/10.12688/f1000research.8792.1openalex-snapshot
Analyzing compound activity records and promiscuity degrees in light of publication statistics
inferred← citeshttps://doi.org/10.3390/genes13071292openalex-snapshot
Identification of New Toxicity Mechanisms in Drug-Induced Liver Injury through Systems Pharmacology
inferred← citeshttps://doi.org/10.6084/m9.figshare.15569340openalex-snapshot
Additional file 1 of Probabilistic Random Forest improves bioactivity predictions close to the classification threshold by taking into account experimental uncertainty
inferred← citeshttps://doi.org/10.6084/m9.figshare.15569352openalex-snapshot
Additional file 2 of Probabilistic Random Forest improves bioactivity predictions close to the classification threshold by taking into account experimental uncertainty
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