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Data-Driven Drug Discovery and Molecular Informatics

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  • Currently displaying 481 - 494 of 494 publications
Similarity searching of chemical databases using atom environment descriptors (MOLPRINT 2D): Evaluation of performance
A Bender, HY Mussa, RC Glen, S Reiling
– J Chem Inf Comput Sci
Similarity searching using atom environments, information gain based feature selection and the naive Bayesian classifier.
A Bender, S Reiling, HY Mussa, RC Glen
Molecular Similarity Searching Using Atom Environments, Information-Based Feature Selection, and a Naïve Bayesian Classifier
A Bender, HY Mussa, RC Glen, S Reiling
– Journal of Chemical Information and Modeling
Properties and prediction of mitochondrial transit peptides from Plasmodium falciparum.
A Bender, GG van Dooren, SA Ralph, GI McFadden, G Schneider
– Mol Biochem Parasitol
Cutting edge approaches to drug design
A Bender
– Drug Discovery Today
De novo transcriptome assembly, functional annotation and characterization of the Atlantic bluefin tuna (Thunnus thynnus) larval stage
M Luca, B Danilo, G Giorgia, C Oliana
Augmented Hill-Climb increases reinforcement learning efficiency for language-based de novo molecule generation
M Thomas, NM O'Boyle, A Bender, C de Graaf
A decision theoretic approach to model evaluation in computational drug discovery
O Watson, I Cortes-Ciriano, A Taylor, JA Watson
Prediction and mechanistic analysis of Drug-Induced Liver Injury (DILI) based on chemical structure
A Liu, M Walter, P Wright, AM Bartosik, D Dolciami, A Elbasir, H Yang, A Bender
Target Fishing: A Single-Label or Multi-Label Problem?
AM Afzal, HY Mussa, RE Turner, A Bender, RC Glen
– arXiv
Comparison of Structure- and Ligand-Based Scoring Functions for Deep Generative Models: A GPCR Case Study
M Thomas, R Smith, NM O’Boyle, CD Graaf, A Bender
Assessing the Calibration in Toxicological in Vitro Models with Conformal Prediction
A Morger, F Svensson, SA McShane, N Gauraha, U Norinder, O Spjuth, A Volkamer
Concepts and Applications of Conformal Prediction in Computational Drug Discovery
I Cortés-Ciriano, A Bender
DOCKSTRING: easy molecular docking yields better benchmarks for ligand design
M García-Ortegón, GNC Simm, AJ Tripp, JM Hernández-Lobato, A Bender, S Bacallado