ArticleMethods in molecular biology (Clifton, N.J.)2024
Bayesian Optimization in Drug Discovery.
Article in Methods in molecular biology (Clifton, N.J.), 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 4 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
4 citing papers in PubMed.
- Applying Deep-Learning-DrivenJournal of medicinal chemistry · 2026Article
- Exploring Artificial Intelligence's Potential to Enhance Conventional Anticancer Drug Development.Drug development research · 2025Review
- Bayesian Optimization over Multiple Experimental Fidelities Accelerates Automated Discovery of Drug Molecules.ACS central science · 2025Article
- Automatic Laplacian-based shape optimization for patient-specific vascular grafts.Computers in biology and medicine · 2025Article
Corrections and comments
PubMed lists nothing against this paper. Absence here is not a guarantee, only a check that was made.
Authors and funding
2 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Drug discovery deals with the search for initial hits and their optimization toward a targeted clinical profile. Throughout the discovery pipeline, the candidate profile will evolve, but the optimization will mainly stay a trial-and-error approach. Tons of in silico methods have been developed to improve and fasten this pipeline. Bayesian optimization (BO) is a well-known method for the determination of the global optimum of a function. In the last decade, BO has gained popularity in the early drug design phase. This chapter starts with the concept of black box optimization applied to drug design and presents some approaches to tackle it. Then it focuses on BO and explains its principle and all the algorithmic building blocks needed to implement it. This explanation aims to be accessible to people involved in drug discovery projects. A strong emphasis is made on the solutions to deal with the specific constraints of drug discovery. Finally, a large set of practical applications of BO is highlighted.
Indexed as
Identifiers
37702937What 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.