- Interactive Python Notebook Modules for Chemoinformatics in Medicinal Chemistry
2023/11/28 by Babak Mahjour, Andrew McGrath, Andrew Outlaw +3 · 3 citations
Biochemistry, Genetics and Molecular Biology · Chemistry · Computer Science · #Chemical space #Cheminformatics #Chemistry #Computational Drug Discovery Methods #Computer science #Drug discovery #Genetics, Bioinformatics, and Biomedical Research #Programming language #Python (programming language)
- Graph Kernels: State-of-the-Art and Future Challenges
2020/11/07 by Karsten Borgwardt, Elisabetta Ghisu, Felipe Llinares-López +3 · 1 voice
Biochemistry, Genetics and Molecular Biology · Computer Science · Mathematics · Physics and Astronomy · #Advanced Graph Neural Networks #Artificial intelligence #Bioinformatics #Bioinformatics and Genomic Networks #Cheminformatics #Complex Network Analysis Techniques #Computer science #Data science #Graph #Graph kernel #Kernel method #Machine learning #Polynomial kernel #Power graph analysis #Theoretical computer science #cs.LG #stat.ML
- Algorithmic Analysis of Cahn–Ingold–Prelog Rules of Stereochemistry: Proposals for Revised Rules and a Guide for Machine Implementation
2018/07/30 by Robert M. Hanson, Sophia Musacchio, John W. Mayfield +3 · 1 citation
Chemistry · Computer Science · #Analytical Chemistry and Chromatography #Chemical nomenclature #Cheminformatics #Chemistry #Computational Drug Discovery Methods #Computational chemistry #Computer science #History and advancements in chemistry #Implementation #Programming language #Sequence (biology) #Software #Suite
- The Essential Roles of Chemistry in High-Throughput Screening Triage
2014/07/01 by Jayme L. Dahlin, Michael A. Walters · 2 citations
Biochemistry, Genetics and Molecular Biology · Computer Science · Chemistry · Medicine · #Genetics, Bioinformatics, and Biomedical Research #Computational Drug Discovery Methods #Cell Image Analysis Techniques #Cheminformatics #Drug discovery #Workflow #Context (archaeology) #Computer science #High-throughput screening #Triage #Virtual screening #Data science #Chemistry #Computational biology #Medicine #Biology #Psychiatry
- Analysis and hit filtering of a very large library of compounds screened against Mycobacterium tuberculosis
2010/09/08 by Sean Ekins, Takushi Kaneko, Christopher A. Lipinski +10 · 1 citation
Chemistry · Computer Science · Medicine · #Biochemistry #Bioinformatics #Biology #Cheminformatics #Chemistry #Combinatorial chemistry #Computational Drug Discovery Methods #Computational biology #Drug discovery #Gene #In vitro #Lipinski's rule of five #Medicine #Molecular descriptor #Mycobacterium tuberculosis #Quantitative structure–activity relationship #Small molecule #Stereochemistry #Synthesis and biological activity #Tuberculosis #Tuberculosis Research and Epidemiology
- Mathematical Correction for Fingerprint Similarity Measures to Improve Chemical Retrieval
2007/04/20 by S. Joshua Swamidass, Pierre Baldi · 1 citation
Computer Science · Biochemistry, Genetics and Molecular Biology · Chemistry · Mathematics · #Computational Drug Discovery Methods #Metabolomics and Mass Spectrometry Studies #Analytical Chemistry and Chromatography #Fingerprint (computing) #Similarity (geometry) #Cheminformatics #Computer science #Pattern recognition (psychology) #Measure (data warehouse) #Similarity measure #Artificial intelligence #Sensitivity (control systems) #Data mining #Algorithm #Mathematics #Chemistry #Image (mathematics)