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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
– J Chem Inf Comput Sci
(2004)
44,
1708
(DOI: 10.1021/ci0498719)
Similarity searching using atom environments, information gain based feature selection and the naive Bayesian classifier.
– ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY
(2004)
227,
U907
Molecular Similarity Searching Using Atom Environments, Information-Based Feature Selection, and a Naïve Bayesian Classifier
– Journal of Chemical Information and Modeling
(2003)
44,
170
(DOI: 10.1021/ci034207y)
Properties and prediction of mitochondrial transit peptides from Plasmodium falciparum.
– Mol Biochem Parasitol
(2003)
132,
59
Cutting edge approaches to drug design
– Drug Discovery Today
(2003)
1,
53
De novo transcriptome assembly, functional annotation and characterization of the Atlantic bluefin tuna (Thunnus thynnus) larval stage
(DOI: 10.1101/2020.05.27.118927)
Augmented Hill-Climb increases reinforcement learning efficiency for language-based de novo molecule generation
(DOI: 10.26434/chemrxiv-2022-prz2r)
A decision theoretic approach to model evaluation in computational drug
discovery
Prediction and mechanistic analysis of Drug-Induced Liver Injury (DILI) based on chemical structure
(DOI: 10.21203/rs.3.rs-16599/v1)
Target Fishing: A Single-Label or Multi-Label Problem?
– arXiv
Comparison of Structure- and Ligand-Based Scoring Functions for Deep Generative Models: A GPCR Case Study
Assessing the Calibration in Toxicological in Vitro Models with Conformal Prediction
(DOI: 10.21203/rs.3.rs-220364/v1)
Concepts and Applications of Conformal Prediction in Computational Drug
Discovery
DOCKSTRING: easy molecular docking yields better benchmarks for ligand
design