ArticleInternational journal of molecular sciences2022
Comparative Analyses of Medicinal Chemistry and Cheminformatics Filters with Accessible Implementation in Konstanz Information Miner (KNIME).
Article in International journal of molecular sciences, 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 11 papers.
What it found
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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.
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Who cites it
11 citing papers in PubMed.
- New 1,3-Oxazole and 1,2,4-Oxadiazole Derivatives as Novel Agents Against Human Rhinovirus and Cytomegalovirus.ChemMedChem · 2026Article
- AI-driven peptide discovery for endometrial cancer: deep generative modeling and molecular simulation in the big data era.Journal of computer-aided molecular design · 2026Article
- In Silico Study About Substituent Effects, Electronic Properties, and the Biological Potential of 1,3-Butadiene Analogues.International journal of molecular sciences · 2025Article
- Identification of Furin Protease Small-Molecule Inhibitor with a 1,3-Thiazol-2-ylaminosulfonyl Scaffold.Pharmaceuticals (Basel, Switzerland) · 2025Article
- Development and experimental validation of a machine learning model for the prediction of new antimalarials.BMC chemistry · 2025Article
- Organic Sunscreens and Their Products of Degradation in Biotic and Abiotic Conditions-In Silico Studies of Drug-Likeness and Human Placental Transport.International journal of molecular sciences · 2024Article
- Review
- Identification of Triazolopyrimidinyl Scaffold SARS-CoV-2 Papain-Like Protease (PLPharmaceutics · 2024Article
- In-Silico Mining of the Toxins Database (T3DB) towards Hunting Prospective Candidates as ABCB1 Inhibitors: Integrated Molecular Docking and Lipid Bilayer-Enhanced Molecular Dynamics Study.Pharmaceuticals (Basel, Switzerland) · 2023Article
- PeruNPDB: the Peruvian Natural Products Database for in silico drug screening.Scientific reports · 2023Article
- Article
Corrections and comments
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Authors and funding
3 authors.
Funding
Abstract
High-throughput virtual screening (HTVS) is, in conjunction with rapid advances in computer hardware, becoming a staple in drug design research campaigns and cheminformatics. In this context, virtual compound library design becomes crucial as it generally constitutes the first step where quality filtered databases are essential for the efficient downstream research. Therefore, multiple filters for compound library design were devised and reported in the scientific literature. We collected the most common filters in medicinal chemistry (PAINS, REOS, Aggregators, van de Waterbeemd, Oprea, Fichert, Ghose, Mozzicconacci, Muegge, Egan, Murcko, Veber, Ro3, Ro4, and Ro5) to facilitate their open access use and compared them. Then, we implemented these filters in the open platform Konstanz Information Miner (KNIME) as a freely accessible and simple workflow compatible with small or large compound databases for the benefit of the readers and for the help in the early drug design steps.
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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.