ArticleiScience2020
Generating Multibillion Chemical Space of Readily Accessible Screening Compounds.
Article in iScience, 2020. The graph could read no effect estimate from its abstract, so it casts no vote on the map. An erratum has been issued. Cited by 114 papers.
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Who cites it
114 citing papers in PubMed.
- Pushing the boundaries of virtual screening scale of combinatorial spaces with the V-SYNTHES approach.npj drug discovery · 2026Article
- AI-enhanced adaptive virtual screening of large libraries for ligand discovery.Nature biotechnology · 2026Article
- Chemical Distance-Based Acceleration of Large Library Docking with ChemSTEP.ACS central science · 2026Article
- Building structure activity relationships to avoid toxicity due to unwanted central nervous system ion channel activity.Toxicological sciences : an official journal of the Society of Toxicology · 2026Article
- Circumventing the Synthesizability Problem in Generative Molecular Design.Journal of chemical information and modeling · 2026Article
- Automated Parallel Synthesis Accelerates Virtual Screening Hit Discovery.Journal of the American Chemical Society · 2026Article
- Rapid and energy-efficient ultra-large library screening for drug discovery on a SpiNNaker2 neuromorphic chip.Communications chemistry · 2026Article
- V-SYNTHES2-the next generation tool for structure-based virtual screening of giga-scale chemical spaces.npj drug discovery · 2026Article
- Deep learning-enabled discovery of antibiotics effective againstScience translational medicine · 2026Article
- Structure-guided compound prioritization strategy for virtual screening identifies putative binders for the nuclear receptor LRH-1.bioRxiv : the preprint server for biology · 2026Article
- Chemical space visualization at scale: a survey of end-to-end pipelines and dataset-size archetypes.Journal of cheminformatics · 2026Review
- SyntheMol-RL: a flexible reinforcement learning framework for designing easily synthesizable antibiotics.Molecular systems biology · 2026Article
- Generating multimillion chemical space based on the Ugi four-center three-component reaction with oxocarboxylic acids.Molecular diversity · 2026Article
- Assessing the factors influencing the quality of pocket-conditioned 3D generative models.Journal of cheminformatics · 2026Article
- Molecular Dynamics Workflows to Compute Large-Scale Sets of Absolute Binding Free Energies Aiding Drug Candidate and Binding Pose Selection.Journal of chemical theory and computation · 2026Article
- Nested TMAPs to Visualize Billions of Molecules.Journal of chemical information and modeling · 2026Article
- Phenotypic AI-based design of cell-specific small molecule cytotoxics.Communications chemistry · 2026Article
- A Transformer for Reaction-Aware Compound Explorations with GFlowNet in QSAR-Guided Molecular Design.Journal of chemical information and modeling · 2026Article
- A diffusion model conditioned on compound bioactivity profiles for generating high-content images.Scientific reports · 2026Article
- AI-Enhanced Adaptive Virtual Screening Platform Enabling Exploration of 69 Billion Molecules Discovers Structurally Validated FSP1 Inhibitors.bioRxiv : the preprint server for biology · 2026Article
54 more citing papers are in PubMed but not listed here.
Corrections and comments
- Erratum issued
Authors and funding
6 authors.
Funding
Abstract
An approach to the generation of ultra-large chemical libraries of readily accessible ("REAL") compounds is described. The strategy is based on the use of two- or three-step three-component reaction sequences and available starting materials with pre-validated chemical reactivity. After the preliminary parallel experiments, the methods with at least ∼80% synthesis success rate (such as acylation - deprotection - acylation of monoprotected diamines or amide formation - click reaction with functionalized azides) can be selected and used to generate the target chemical space. It is shown that by using only on the two aforementioned reaction sequences, a nearly 29-billion compound library is easily obtained. According to the predicted physico-chemical descriptor values, the generated chemical space contains large fractions of both drug-like and "beyond rule-of-five" members, whereas the strictest lead-likeness criteria (the so-called Churcher's rules) are met by the lesser part, which still exceeds 22 million.
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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.