ILP-assisted de novo drug design
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ILP has been applied to identifying and predicting ligands.
“The types of task ILP has been applied to include identifying and predicting ligands (substructures responsible for medical activity) (Finn et al., 1998; Srinivasan et al., 2006; Kaalia et al., 2016)”
From Inductive Logic Programming At 30: A New Introduction (2022) · cites this paper as Kaalia et al., 2016
The Conclusions say ILP-derived pharmacophores can identify potential ligands, and the Introduction reports that screening identified known inhibitors. But the Introduction defines ligands as small molecules, not the activity-related structural features described in the parenthesis; those features are pharmacophores. (LLM, conf=0.87)
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- Authors
- Kaalia, R., Srinivasan, A., Kumar, A., & Ghosh, I.
- Affiliations
- Jawaharlal Nehru University (IN)
- Birla Institute of Technology and Science, Pilani (IN)
- Corresponding author
- Srinivasan, Ashwin
- Venue
- Machine Learning
- Published
- 2016-03-16
- Volume
- 103
- Issue
- 3
- Pages
- 309-341
- ISSN
- 0885-6125 (ISSN-L)
- 1573-0565
- OpenAlex
- W2334846969
- Cited by
- 13
- References
- 44
- Citations by year
- 2025: 1 · 2023: 2 · 2022: 2 · 2021: 4 · 2019: 1 · 2017: 1 · 2016: 1
- FWCI
- 0.92
- Type
- journal article
- Language
- en
- Open access
- bronze
- doi.org
- Licence
- www.springer.com/tdm (tdm)
- Locations
- Machine Learning (publishedVersion)
- Funders
- Department of Science and Technology, Government of India (Ramanujan Fellowship)
- Department of Biotechnology, Government of India (BINC Fellowship)
- DEITY, Government of India
- DBT, Government of India (Centre of Excellence, SCIS)
- Topics
- Physical Sciences › Computer Science › Computational Theory and Mathematics › Computational Drug Discovery Methods
- Life Sciences › Biochemistry, Genetics and Molecular Biology › Molecular Biology › vaccines and immunoinformatics approaches
- Physical Sciences › Chemistry › Organic Chemistry › Synthesis and Characterization of Heterocyclic Compounds
- Keywords
- de novo drug design, inductive logic programming, molecular interaction fields, aspartic protease, plasmepsin II, Plasmodium falciparum, antimalarial drug discovery, domain-specific constraints
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