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Computational Prediction and Validation of an Expert’s Evaluation of Chemical Probes

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What this work says

Outgoing claims: the papers this work cites, builds on, or argues with.

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Analysis of Pharmacology Data and the Prediction of Adverse Drug Reactions and Off‐Target Effects from Chemical Structure

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Enhancement of chemical rules for predicting compound reactivity towards protein thiol groups

inferredcites →https://doi.org/10.1016/j.chembiol.2013.01.011openalex-snapshot

Bayesian Models Leveraging Bioactivity and Cytotoxicity Information for Drug Discovery

inferredcites →https://doi.org/10.1016/j.drudis.2011.06.005openalex-snapshot

How well do medicinal chemists learn from experience?

inferredcites →https://doi.org/10.1016/j.ejmech.2008.06.013openalex-snapshot

Investigation of the incidence of “undesirable” molecular moieties for high-throughput screening compound libraries in marketed drug compounds

inferredcites →https://doi.org/10.1016/j.neuropharm.2012.04.011openalex-snapshot

Trifluoroacetate is an allosteric modulator with selective actions at the glycine receptor

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Prediction of ‘drug-likeness’

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Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings

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The antioxidant role of selenium and seleno-compounds

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Ligand efficiency: a useful metric for lead selection

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Studies of the Relative Stability of TFA Adducts vs Non-TFA Analogues for Combinatorial Chemistry Library Members in DMSO in a Repository Compound Collection

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Anatomy Of An Academic Drug Discovery Program

inferredcites →https://doi.org/10.1021/ci050504mopenalex-snapshot

An Empirical Process for the Design of High-Throughput Screening Deck Filters

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Applying Medicinal Chemistry Transformations and Multiparameter Optimization to Guide the Search for High-Quality Leads and Candidates

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Library Enhancement through the Wisdom of Crowds

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Looking Back to the Future: Predicting in Vivo Efficacy of Small Molecules versus Mycobacterium tuberculosis

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Strategic Pooling of Compounds for High-Throughput Screening

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ALARM NMR: A Rapid and Robust Experimental Method To Detect Reactive False Positives in Biochemical Screens

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Assessment of the Consistency of Medicinal Chemists in Reviewing Sets of Compounds

inferredcites →https://doi.org/10.1021/jm301008nopenalex-snapshot

Rules for Identifying Potentially Reactive or Promiscuous Compounds

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Ligand Binding Efficiency: Trends, Physical Basis, and Implications

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New Substructure Filters for Removal of Pan Assay Interference Compounds (PAINS) from Screening Libraries and for Their Exclusion in Bioassays

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The Properties of Known Drugs. 1. Molecular Frameworks

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Validity of Ligand Efficiency Metrics

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Toxicological Evaluation of Thiol-Reactive Compounds Identified Using a La Assay To Detect Reactive Molecules by Nuclear Magnetic Resonance

inferredcites →https://doi.org/10.1038/nature08506openalex-snapshot

Predicting new molecular targets for known drugs

inferredcites →https://doi.org/10.1038/nature11159openalex-snapshot

Large-scale prediction and testing of drug activity on side-effect targets

inferredcites →https://doi.org/10.1038/nbt1284openalex-snapshot

Relating protein pharmacology by ligand chemistry

inferredcites →https://doi.org/10.1038/nchem.1243openalex-snapshot

Quantifying the chemical beauty of drugs

inferredcites →https://doi.org/10.1038/nchem.1504openalex-snapshot

Regioselective reactions of 3,4-pyridynes enabled by the aryne distortion model

inferredcites →https://doi.org/10.1038/nchembio0709-441openalex-snapshot

A crowdsourcing evaluation of the NIH chemical probes

inferredcites →https://doi.org/10.1038/nrd4128openalex-snapshot

Chemical predictive modelling to improve compound quality

inferredcites →https://doi.org/10.1038/nrd4163openalex-snapshot

The role of ligand efficiency metrics in drug discovery

inferredcites →https://doi.org/10.1039/b917766copenalex-snapshot

A collaborative database and computational models for tuberculosis drug discovery

inferredcites →https://doi.org/10.1113/expphysiol.1997.sp004024openalex-snapshot

Oxidative stress: oxidants and antioxidants

inferredcites →https://doi.org/10.1124/dmd.106.014613openalex-snapshot

Computational Approaches That Predict Metabolic Intermediate Complex Formation with CYP3A4 (+b5)

inferredcites →https://doi.org/10.1126/science.334.6054.299openalex-snapshot

Drug-Screening Program Looking for a Home

inferredcites →https://doi.org/10.1186/1471-2105-9-396openalex-snapshot

FAF-Drugs2: Free ADME/tox filtering tool to assist drug discovery and chemical biology projects

inferredcites →https://doi.org/10.1371/journal.pone.0048476openalex-snapshot

Inside the Mind of a Medicinal Chemist: The Role of Human Bias in Compound Prioritization during Drug Discovery

inferredcites →https://doi.org/10.1371/journal.pone.0063240openalex-snapshot

Enhancing Hit Identification in Mycobacterium tuberculosis Drug Discovery Using Validated Dual-Event Bayesian Models

inferredcites →https://doi.org/10.2174/138920110792927757openalex-snapshot

Open Access High Throughput Drug Discovery in the Public Domain: A Mount Everest in the Making

inferredcites →https://doi.org/10.3762/bjoc.9.265openalex-snapshot

An overview of the synthetic routes to the best selling drugs containing 6-membered heterocycles

What points at this work

Incoming claims: where this work appears in other papers’ reference lists and arguments.

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Drug Discovery and Development for Kinetoplastid Diseases

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Developing Next Generation Tools for Computational Toxicology

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Data Mining and Computational Modeling of High-Throughput Screening Datasets

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Predicting Mouse Liver Microsomal Stability with “Pruned” Machine Learning Models and Public Data

inferred← citeshttps://doi.org/10.1016/j.compbiolchem.2017.07.005openalex-snapshot

Virtual screening and repositioning of inconclusive molecules of beta-lactamase Bioassays—A data mining approach

inferred← citeshttps://doi.org/10.1016/j.drudis.2016.10.009openalex-snapshot

Collaborative drug discovery for More Medicines for Tuberculosis (MM4TB)

inferred← citeshttps://doi.org/10.1016/j.ejmech.2015.04.032openalex-snapshot

Identification of protein kinase CK2 inhibitors using solvent dipole ordering virtual screening

inferred← citeshttps://doi.org/10.1016/j.ejmech.2020.113002openalex-snapshot

Installation of an aryl boronic acid function into the external section of -aryl-oxazolidinones: Synthesis and antimicrobial evaluation

inferred← citeshttps://doi.org/10.1021/acs.jcim.5b00143openalex-snapshot

Open Source Bayesian Models. 1. Application to ADME/Tox and Drug Discovery Datasets

inferred← citeshttps://doi.org/10.1021/acs.jcim.5b00144openalex-snapshot

Open Source Bayesian Models. 2. Mining a “Big Dataset” To Create and Validate Models with ChEMBL

inferred← citeshttps://doi.org/10.1021/acs.jcim.5b00555openalex-snapshot

Open Source Bayesian Models. 3. Composite Models for Prediction of Binned Responses

inferred← citeshttps://doi.org/10.1021/acs.jcim.9b00587openalex-snapshot

Graph Convolutional Neural Networks as “General-Purpose” Property Predictors: The Universality and Limits of Applicability

inferred← citeshttps://doi.org/10.1021/acs.molpharmaceut.7b00578openalex-snapshot

Comparison of Deep Learning With Multiple Machine Learning Methods and Metrics Using Diverse Drug Discovery Data Sets

inferred← citeshttps://doi.org/10.1021/bk-2016-1222.ch016openalex-snapshot

The Many Facets of Screening Library Design

inferred← citeshttps://doi.org/10.1021/jm5011308openalex-snapshot

Parallel Worlds of Public and Commercial Bioactive Chemistry Data

inferred← citeshttps://doi.org/10.1039/d1md00138hopenalex-snapshot

Will the chemical probes please stand up?

inferred← citeshttps://doi.org/10.1080/17460441.2020.1781086openalex-snapshot

The chemical probe – scopes, limitations and challenges

inferred← citeshttps://doi.org/10.12688/f1000research.5564.1openalex-snapshot

Collaboration for rare disease drug discovery research

inferred← citeshttps://doi.org/10.12688/f1000research.6120.1openalex-snapshot

Small molecules with antiviral activity against the Ebola virus

inferred← citeshttps://doi.org/10.12688/f1000research.6160.1openalex-snapshot

A brief review of recent Charcot-Marie-Tooth research and priorities

inferred← citeshttps://doi.org/10.2174/0113862073283304231118155730openalex-snapshot

Chemical Probes Review: Choosing the Right Path Towards Pharmacological Targets in Drug Discovery, Challenges and Future Perspectives

inferred← citeshttps://doi.org/10.3390/molecules24081511openalex-snapshot

Novel C-2 Symmetric Molecules as α-Glucosidase and α-Amylase Inhibitors: Design, Synthesis, Kinetic Evaluation, Molecular Docking and Pharmacokinetics

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