ReviewFuture science OA2017
Entering the 'big data' era in medicinal chemistry: molecular promiscuity analysis revisited.
Review in Future science OA, 2017. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 27 papers, 1 of them a synthesis that pooled it.
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
27 citing papers in PubMed, 1 synthesis or guideline pooled it.
- Identifying Promiscuous Compounds with Activity against Different Target Classes.Molecules (Basel, Switzerland) · 2019Pooled it
- Big Data for Drug Discovery: Some Historical Landscape, Considerations, and Applications for a Medicinal Chemist.ACS omega · 2026Review
- Milestones in chemoinformatics: global view of the field.Journal of cheminformatics · 2024Article
- Fine-tuning of a generative neural network for designing multi-target compounds.Journal of computer-aided molecular design · 2022Article
- Differentiating Inhibitors of Closely Related Protein Kinases with Single- or Multi-Target Activity via Explainable Machine Learning and Feature Analysis.Biomolecules · 2022Article
- The Transporter-Mediated Cellular Uptake and Efflux of Pharmaceutical Drugs and Biotechnology Products: How and Why Phospholipid Bilayer Transport Is Negligible in Real Biomembranes.Molecules (Basel, Switzerland) · 2021Review
- Leveraging network analysis to evaluate biomedical named entity recognition tools.Scientific reports · 2021Article
- Compound dataset and custom code for deep generative multi-target compound design.Future science OA · 2021Article
- Introducing the metacore concept for multi-target ligand design.RSC medicinal chemistry · 2021Article
- State-of-the-art of artificial intelligence in medicinal chemistry.Future science OA · 2021Article
- Prediction of Promiscuity Cliffs Using Machine Learning.Molecular informatics · 2021Article
- Analysis of Biological Screening Compounds with Single- or Multi-Target Activity via Diagnostic Machine Learning.Biomolecules · 2020Article
- Kinase inhibitor data set for systematic analysis of representative kinases across the human kinome.Data in brief · 2020Article
- Data-Driven Molecular Dynamics: A Multifaceted Challenge.Pharmaceuticals (Basel, Switzerland) · 2020Review
- X-ray Structure-Based Chemoinformatic Analysis Identifies Promiscuous Ligands Binding to Proteins from Different Classes with Varying Shapes.International journal of molecular sciences · 2020Article
- Assessing the information content of structural and protein-ligand interaction representations for the classification of kinase inhibitor binding modes via machine learning and active learning.Journal of cheminformatics · 2020Article
- Biological Activity Profiles of Multitarget Ligands from X-ray Structures.Molecules (Basel, Switzerland) · 2020Article
- Data structures for computational compound promiscuity analysis and exemplary applications to inhibitors of the human kinome.Journal of computer-aided molecular design · 2020Article
- Harnessing Polypharmacology with Medicinal Chemistry.ACS medicinal chemistry letters · 2019Article
- Repositioning the Chemical Information Science Gateway.F1000Research · 2019Article
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
The 'big data' concept plays an increasingly important role in many scientific fields. Big data involves more than unprecedentedly large volumes of data that become available. Different criteria characterizing big data must be carefully considered in computational data mining, as we discuss herein focusing on medicinal chemistry. This is a scientific discipline where big data is beginning to emerge and provide new opportunities. For example, the ability of many drugs to specifically interact with multiple targets, termed promiscuity, forms the molecular basis of polypharmacology, a hot topic in drug discovery. Compound promiscuity analysis is an area that is much influenced by big data phenomena. Different results are obtained depending on chosen data selection and confidence criteria, as we also demonstrate.
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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.