ArticleMolecules (Basel, Switzerland)2019
SAR by Space: Enriching Hit Sets from the Chemical Space.
Article in Molecules (Basel, Switzerland), 2019. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 17 papers.
What it found
Each row is one number read from the abstract, on the scale the paper reported it, with its interval. Left of the dashed line favours the treatment, right favours the comparator. Under each row is the sentence it came from. New to these charts? A ten-minute tutorial.
The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
The trial behind it
Trials whose registry record cites this paper, or whose number appears in the abstract. A trial that started after this paper was published is citing it as background, not reporting it.
Neither the registry nor the abstract names a trial number. If this is a trial report, that itself is worth knowing.
Who cites it
17 citing papers in PubMed, 36 citations in OpenAlex.
- Artificial intelligence and ultra-high performance computing methods and experiments for drug discovery: virtual screening, deep learning, molecular dynamics simulations, ADMET modelling, and experimental validation.Molecular biomedicine · 2026Review
- Strategies for Identifying Molecules of Interest in Large Chemical Spaces.Journal of chemical information and modeling · 2026Article
- 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
- A Benchmark Set of Bioactive Molecules for Diversity Analysis of Compound Libraries and Combinatorial Chemical Spaces.Journal of chemical information and modeling · 2025Article
- Binding-Site Purification of Actives (B-SPA) Enables Efficient Large-Scale Progression of Fragment Hits by Combining Multi-Step Array Synthesis With HT Crystallography.Angewandte Chemie (International ed. in English) · 2025Article
- Molecular optimization using a conditional transformer for reaction-aware compound exploration with reinforcement learning.Communications chemistry · 2025Article
- SpaceGrow: efficient shape-based virtual screening of billion-sized combinatorial fragment spaces.Journal of computer-aided molecular design · 2024Article
- Relevance of the Trillion-Sized Chemical Space "eXplore" as a Source for Drug Discovery.ACS medicinal chemistry letters · 2023Article
- Artificial intelligence and machine-learning approaches in structure and ligand-based discovery of drugs affecting central nervous system.Molecular diversity · 2023Review
- ZINC-22─A Free Multi-Billion-Scale Database of Tangible Compounds for Ligand Discovery.Journal of chemical information and modeling · 2023Article
- Review
- Chemical space docking enables large-scale structure-based virtual screening to discover ROCK1 kinase inhibitors.Nature communications · 2022Article
- One-pot parallel synthesis of 1,3,5-trisubstituted 1,2,4-triazoles.Molecular diversity · 2022Article
- ZINC20-A Free Ultralarge-Scale Chemical Database for Ligand Discovery.Journal of chemical information and modeling · 2020Article
- Article
- Advancing computer-aided drug discovery (CADD) by big data and data-driven machine learning modeling.Drug discovery today · 2020Review
- Unprecedented Potential for Neural Drug Discovery Based on Self-Organizing hiPSC Platforms.Molecules (Basel, Switzerland) · 2020Review
Corrections and comments
PubMed lists nothing against this paper. Absence here is not a guarantee, only a check that was made.
Authors and funding
9 authors at 2 institutions in 1 country.
Funding
No grant is acknowledged in the PubMed record.
Abstract
We introduce SAR-by-Space, a concept to drastically accelerate structure-activity relationship (SAR) elucidation by synthesizing neighboring compounds that originate from vast chemical spaces. The space navigation is accomplished within minutes on affordable standard computer hardware using a tree-based molecule descriptor and dynamic programming. Maximizing the synthetic accessibility of the results from the computer is achieved by applying a careful selection of building blocks in combination with suitably chosen reactions; a decade of in-house quality control shows that this is a crucial part in the process. The REAL Space is the largest chemical space of commercially available compounds, counting 11 billion molecules as of today. It was used to mine actives against bromodomain 4 (BRD4). Before synthesis, compounds were docked into the binding site using a scoring function, which incorporates intrinsic desolvation terms, thus avoiding time-consuming simulations. Five micromolecular hits have been identified and verified within less than six weeks, including the measurement of IC50 values. We conclude that this procedure is a substantial time-saver, accelerating both ligand- and structure-based approaches in hit generation and lead optimization stages.
Indexed as
Identifiers
What OpenQuestion holds
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.