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Frontiers in Pharmacology|October 19, 2018
Using Machine Learning to Predict Synergistic Antimalarial Compound Combinations With Novel StructuresDaniel J Mason, Richard T Eastman, Richard P I Lewis, et al.Journal of Medicinal Chemistry|October 4, 2013
Experimental confirmation of new drug-target interactions predicted by Drug Profile MatchingLászló Végner, Ágnes Peragovics, László Tombor, et al.BMC Bioinformatics|April 18, 2023
Benchmarking causal reasoning algorithms for gene expression-based compound mechanism of action analysisLayla Hosseini-Gerami, Ixavier Alonzo Higgins, David A Collier, et al.Biorxiv : the Preprint Server for Biology|October 31, 2023
Insights into Drug Cardiotoxicity from Biological and Chemical Data: The First Public Classifiers for FDA DICTrankSrijit Seal, Ola Spjuth, Layla Hosseini-Gerami, et al.Journal of Chemical Information and Modeling|July 18, 2022
DOCKSTRING: Easy Molecular Docking Yields Better Benchmarks for Ligand DesignMiguel García-Ortegón, Gregor N C Simm, Austin J Tripp, et al.Chemistry & Biodiversity|February 1, 2019
Sulfated Ceria Catalyzed Synthesis of Imidazopyridines and Their Implementation as DNA Minor Groove BindersSurender Mohan, Shobith Rangappa, Nirvanappa C Anilkumar, et al.Journal of Chemical Information and Modeling|February 21, 2012
Computational prediction of metabolism: sites, products, SAR, P450 enzyme dynamics, and mechanismsJohannes Kirchmair, Mark J Williamson, Jonathan D Tyzack, et al.Combinatorial Chemistry & High Throughput Screening|November 30, 2007
Chemogenomic data analysis: prediction of small-molecule targets and the advent of biological fingerprintAndreas Bender, Daniel W Young, Jeremy L Jenkins, et al.Integrative Biology : Quantitative Biosciences From Nano to Macro|September 26, 2014
Modelling ligand selectivity of serine proteases using integrative proteochemometric approaches improves model performance and allows the multi-target dependent interpretation of featuresQurrat U Ain, Oscar Méndez-Lucio, Isidro Cortés Ciriano, et al.Protein Science : a Publication of the Protein Society|February 2, 2010
Mining protein dynamics from sets of crystal structures using "consensus structures"Gerard J P van Westen, Jörg K Wegner, Andreas Bender, et al.Pageof 48