ArticleJournal of chemical information and modeling2015
Open Source Bayesian Models. 1. Application to ADME/Tox and Drug Discovery Datasets.
Article in Journal of chemical information and modeling, 2015. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 67 papers, 1 of them a synthesis that pooled it.
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Who cites it
67 citing papers in PubMed, 1 synthesis or guideline pooled it.
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- Identification of New Modulators and Inhibitors of Palmitoyl-Protein Thioesterase 1 for CLN1 Batten Disease and Cancer.ACS omega · 2024Article
- High-Throughput Phenotypic Screening and Machine Learning Methods Enabled the Selection of Broad-Spectrum Low-Toxicity Antitrypanosomatidic Agents.Journal of medicinal chemistry · 2023Article
- Using a Graph Convolutional Neural Network Model to Identify Bile Salt Export Pump Inhibitors.ACS omega · 2023Article
- Digital Transformation in Toxicology: Improving Communication and Efficiency in Risk Assessment.ACS omega · 2023Review
- Machine Learning Models Identify New Inhibitors for Human OATP1B1.Molecular pharmaceutics · 2022Article
- MegaSyn: Integrating Generative Molecular Design, Automated Analog Designer, and Synthetic Viability Prediction.ACS omega · 2022Article
- Graph-Based Feature Selection Approach for Molecular Activity Prediction.Journal of chemical information and modeling · 2022Article
- Chalcones from Angelica keiskei (ashitaba) inhibit key Zika virus replication proteins.Bioorganic chemistry · 2022Article
- Machine Learning for Discovery of New ADORA Modulators.Frontiers in pharmacology · 2022Article
- Mycobacterium abscessus drug discovery using machine learning.Tuberculosis (Edinburgh, Scotland) · 2022Article
- Remdesivir and EIDD-1931 Interact with Human Equilibrative Nucleoside Transporters 1 and 2: Implications for Reaching SARS-CoV-2 Viral Sanctuary Sites.Molecular pharmacology · 2021Article
- FP-ADMET: a compendium of fingerprint-based ADMET prediction models.Journal of cheminformatics · 2021Article
- Development of Machine Learning Models and the Discovery of a New Antiviral Compound against Yellow Fever Virus.Journal of chemical information and modeling · 2021Article
- Bayesian Modeling and Intrabacterial Drug Metabolism Applied to Drug-ResistantACS infectious diseases · 2021Article
7 more citing papers are in PubMed but not listed here.
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Authors and funding
8 authors.
Funding
Abstract
On the order of hundreds of absorption, distribution, metabolism, excretion, and toxicity (ADME/Tox) models have been described in the literature in the past decade which are more often than not inaccessible to anyone but their authors. Public accessibility is also an issue with computational models for bioactivity, and the ability to share such models still remains a major challenge limiting drug discovery. We describe the creation of a reference implementation of a Bayesian model-building software module, which we have released as an open source component that is now included in the Chemistry Development Kit (CDK) project, as well as implemented in the CDD Vault and in several mobile apps. We use this implementation to build an array of Bayesian models for ADME/Tox, in vitro and in vivo bioactivity, and other physicochemical properties. We show that these models possess cross-validation receiver operator curve values comparable to those generated previously in prior publications using alternative tools. We have now described how the implementation of Bayesian models with FCFP6 descriptors generated in the CDD Vault enables the rapid production of robust machine learning models from public data or the user's own datasets. The current study sets the stage for generating models in proprietary software (such as CDD) and exporting these models in a format that could be run in open source software using CDK components. This work also demonstrates that we can enable biocomputation across distributed private or public datasets to enhance drug discovery.
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Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.