ArticleJournal of cheminformatics2020
Chemoinformatics-based enumeration of chemical libraries: a tutorial.
Article in Journal of cheminformatics, 2020. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 35 papers.
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Who cites it
35 citing papers in PubMed.
- MOZAIC: compound growth via in silico reactions and global optimization using Conformational Space Annealing.Bioinformatics (Oxford, England) · 2026Article
- Democratizing Artificial Intelligence in Toxicology: Real-World Applications and Automated Computational Workflows.Chemical research in toxicology · 2026Review
- Integrating AI in Medicinal Chemistry for Accelerated Drug Discovery: A Comprehensive SAR (CSAR) Optimization Strategy and Discovery of Potent ALDH3A1 Inhibitors.Journal of medicinal chemistry · 2026Article
- Lignonaut: designing diverse combinatorial libraries for the exploration and annotation of lignin oligomer spaces.Journal of cheminformatics · 2026Article
- Constructing and characterizing trillion-scale combinatorial chemical library.Journal of cheminformatics · 2026Article
- In silico-driven protocol for hit-to-lead optimization: a case study on PDE9A inhibitors.Journal of computer-aided molecular design · 2025Article
- From molecules to data: the emerging impact of chemoinformatics in chemistry.Journal of cheminformatics · 2025Review
- Python tools for structural tasks in chemistry.Molecular diversity · 2025Review
- Machine learning: Python tools for studying biomolecules and drug design.Molecular diversity · 2025Review
- Machine learning techniques for lipid nanoparticle formulation.Nano convergence · 2025Review
- Implementation of an open chemistry knowledge base with a Semantic Wiki.Journal of cheminformatics · 2025Article
- Docking 14 Million Virtual Isoquinuclidines against the μ and κ Opioid Receptors Reveals Dual Antagonists-Inverse Agonists with Reduced Withdrawal Effects.ACS central science · 2025Article
- Machine Learning-Driven Consensus Modeling for Activity Ranking and Chemical Landscape Analysis of HIV-1 Inhibitors.Pharmaceuticals (Basel, Switzerland) · 2025Article
- Docking 14 million virtual isoquinuclidines against the mu and kappa opioid receptors reveals dual antagonists-inverse agonists with reduced withdrawal effects.bioRxiv : the preprint server for biology · 2025Article
- Exploring chemical space for "druglike" small molecules in the age of AI.Frontiers in molecular biosciences · 2025Review
- Chemoinformatic Characterization of NAPROC-13: A Database for Natural ProductJournal of natural products · 2024Article
- Pocket Crafter: a 3D generative modeling based workflow for the rapid generation of hit molecules in drug discovery.Journal of cheminformatics · 2024Article
- Exploring the combinatorial explosion of amine-acid reaction space via graph editing.Communications chemistry · 2024Article
- Curation and cheminformatics analysis of a Ugi-reaction derived library (URDL) of synthetically tractable small molecules for virtual screening application.Molecular diversity · 2024Article
- Advances in the Applications of Bioinformatics and Chemoinformatics.Pharmaceuticals (Basel, Switzerland) · 2023Review
Corrections and comments
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Authors and funding
3 authors.
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Abstract
Virtual compound libraries are increasingly being used in computer-assisted drug discovery applications and have led to numerous successful cases. This paper aims to examine the fundamental concepts of library design and describe how to enumerate virtual libraries using open source tools. To exemplify the enumeration of chemical libraries, we emphasize the use of pre-validated or reported reactions and accessible chemical reagents. This tutorial shows a step-by-step procedure for anyone interested in designing and building chemical libraries with or without chemoinformatics experience. The aim is to explore various methodologies proposed by synthetic organic chemists and explore affordable chemical space using open-access chemoinformatics tools. As part of the tutorial, we discuss three examples of design: a Diversity-Oriented-Synthesis library based on lactams, a bis-heterocyclic combinatorial library, and a set of target-oriented molecules: isoindolinone based compounds as potential acetylcholinesterase inhibitors. This manuscript also seeks to contribute to the critical task of teaching and learning chemoinformatics.
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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.