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Sharing Chemical Information without Sharing Chemical Structure
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What this work says
Outgoing claims: the papers this work cites, builds on, or argues with.
inferredcites →https://doi.org/10.1002/cem.1180010303openalex-snapshot
A review of chemical structure retrieval systems
inferredcites →https://doi.org/10.1021/ci010132ropenalex-snapshot
Reoptimization of MDL Keys for Use in Drug Discovery
inferredcites →https://doi.org/10.1021/ci980137xopenalex-snapshot
Metric Validation and the Receptor-Relevant Subspace Concept
What points at this work
Incoming claims: where this work appears in other papers’ reference lists and arguments.
inferred← citeshttps://doi.org/10.1002/9781119282594.ch1openalex-snapshot
Accessible Machine Learning Approaches for Toxicology
inferred← citeshttps://doi.org/10.1002/chin.200821208openalex-snapshot
ChemInform Abstract: Sharing Chemical Information Without Sharing Chemical Structure.
inferred← citeshttps://doi.org/10.1002/med.21255openalex-snapshot
Fragment Informatics and Computational Fragment‐Based Drug Design: An Overview and Update
inferred← citeshttps://doi.org/10.1007/s10822-008-9240-5openalex-snapshot
On the interpretation and interpretability of quantitative structure–activity relationship models
inferred← citeshttps://doi.org/10.1007/s10822-014-9762-yopenalex-snapshot
Bigger data, collaborative tools and the future of predictive drug discovery
inferred← citeshttps://doi.org/10.1007/s10822-016-9995-zopenalex-snapshot
Blowing a breath of fresh share on data
inferred← citeshttps://doi.org/10.1007/s13721-023-00410-9openalex-snapshot
Development of artificial neural network models to predict the PAMPA effective permeability of new, orally administered drugs active against the coronavirus SARS-CoV-2
inferred← citeshttps://doi.org/10.1016/s0079-6468(10)49004-9openalex-snapshot
Computational Analysis of Structure–Activity Relationships
inferred← citeshttps://doi.org/10.1021/acs.jcim.5b00697openalex-snapshot
Multistep Reaction Based De Novo Drug Design: Generating Synthetically Feasible Design Ideas
inferred← citeshttps://doi.org/10.1021/acs.jcim.5c02030openalex-snapshot
Improved ADME Prediction by Multitask Pretraining on Predicted Data: Insights from the ASAP-Polaris-OpenADMET Blind Challenge
inferred← citeshttps://doi.org/10.1021/ci400399aopenalex-snapshot
Sharing Chemical Relationships Does Not Reveal Structures
inferred← citeshttps://doi.org/10.1021/ci900228xopenalex-snapshot
Suitability of GRIND-Based Principal Properties for the Description of Molecular Similarity and Ligand-Based Virtual Screening
inferred← citeshttps://doi.org/10.1039/c3cs60050eopenalex-snapshot
Chemical information matters: an e-Research perspective on information and data sharing in the chemical sciences
inferred← citeshttps://doi.org/10.1039/d0sc03115aopenalex-snapshot
Neuraldecipher – reverse-engineering extended-connectivity fingerprints (ECFPs) to their molecular structures
inferred← citeshttps://doi.org/10.1093/nar/gkq322openalex-snapshot
e-LEA3D: a computational-aided drug design web server
inferred← citeshttps://doi.org/10.1124/dmd.110.034918openalex-snapshot
Using Open Source Computational Tools for Predicting Human Metabolic Stability and Additional Absorption, Distribution, Metabolism, Excretion, and Toxicity Properties
inferred← citeshttps://doi.org/10.1145/3512290.3528824openalex-snapshot
An evolutionary fragment-based approach to molecular fingerprint reconstruction
inferred← citeshttps://doi.org/10.1186/1758-2946-1-4openalex-snapshot
A constructive approach for discovering new drug leads: Using a kernel methodology for the inverse-QSAR problem
inferred← citeshttps://doi.org/10.1186/s13321-015-0058-6openalex-snapshot
eTOXlab, an open source modeling framework for implementing predictive models in production environments
inferred← citeshttps://doi.org/10.1186/s13321-025-01074-5openalex-snapshot
Reverse engineering molecules from fingerprints through deterministic enumeration and generative models
inferred← citeshttps://doi.org/10.2174/156802612804910278openalex-snapshot
A Survey of Quantitative Descriptions of Molecular Structure
inferred← citeshttps://doi.org/10.26434/chemrxiv.12286727openalex-snapshot
Neuraldecipher - Reverse-Engineering ECFP Fingerprints to Their Molecular Structures
inferred← citeshttps://doi.org/10.3389/fphar.2018.01147openalex-snapshot
Development of an Infrastructure for the Prediction of Biological Endpoints in Industrial Environments. Lessons Learned at the eTOX Project
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