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Molecular fragments chemoinformatics JOURNAL ARTICLE published May 2010 in Journal of Cheminformatics |
Cheminformatics and computational chemistry in lead optimisation JOURNAL ARTICLE published December 2011 in Journal of Cheminformatics |
Structure and thermodynamics of nonaqueous solvation by integral equation theory JOURNAL ARTICLE published December 2012 in Journal of Cheminformatics |
A document classifier for medicinal chemistry publications trained on the ChEMBL corpus JOURNAL ARTICLE published December 2014 in Journal of Cheminformatics |
An activity canyon characterization of the pharmacological topography JOURNAL ARTICLE published December 2016 in Journal of Cheminformatics |
Accelerating turbo similarity searching in chemoinformatics on multicore and GPU platforms JOURNAL ARTICLE published March 2014 in Journal of Cheminformatics |
Robustness under parameter and problem domain alterations of Bayesian optimization methods for chemical reactions JOURNAL ARTICLE published 1 September 2022 in Journal of Cheminformatics Research funded by Engineering and Physical Sciences Research Council (EP/S000356/1,EP/S000356/1,EP/S000356/1,EP/S000356/1,EP/S000356/1) |
Balancing selectivity vs stability using molecular dynamics and umbrella sampling JOURNAL ARTICLE published March 2014 in Journal of Cheminformatics |
Correction to: A new topological descriptor for water network structure JOURNAL ARTICLE published December 2019 in Journal of Cheminformatics |
Phototoxicity – from molecular descriptors to classification models JOURNAL ARTICLE published December 2011 in Journal of Cheminformatics |
Efficient extraction of canonical spatial relationships using a recursive enumeration of k-subsets JOURNAL ARTICLE published May 2010 in Journal of Cheminformatics |
Statistical principle-based approach for gene and protein related object recognition JOURNAL ARTICLE published December 2018 in Journal of Cheminformatics Research funded by Ministry of Science and Technology, Taiwan (105-2221-E-001-008-MY3,103-2221-E-008-044-MY3) |
Analysis of in vitrobioactivity data extracted from drug discovery literature and patents: Ranking 1654 human protein targets by assayed compounds and molecular scaffolds JOURNAL ARTICLE published December 2011 in Journal of Cheminformatics |
The influence of training actives/inactives ratio on machine learning performance JOURNAL ARTICLE published March 2013 in Journal of Cheminformatics |
COCONUT online: Collection of Open Natural Products database JOURNAL ARTICLE published December 2021 in Journal of Cheminformatics |
High-quality and universal empirical atomic charges for chemoinformatics applications JOURNAL ARTICLE published December 2015 in Journal of Cheminformatics Research funded by National Institutes of Health (U01 GM094612) | National Institutes of Health (R01 GM071872) | National Institutes of Health (U54 GM094618) | Czech Science Foundation (13-25401S) | Seventh Framework Programme (CZ.1.05/1.1.00/02.0068) | European Social Fund (CZ.1.05/1.1.00/02.0068) | European Social Fund (CZ.1.07/2.3.00/30.0009) |
One molecular fingerprint to rule them all: drugs, biomolecules, and the metabolome JOURNAL ARTICLE published December 2020 in Journal of Cheminformatics Research funded by Schweizerischer Nationalfonds zur Förderung der Wissenschaftlichen Forschung (200020_178998) |
Learnt representations of proteins can be used for accurate prediction of small molecule binding sites on experimentally determined and predicted protein structures JOURNAL ARTICLE published 14 March 2024 in Journal of Cheminformatics Research funded by Engineering and Physical Sciences Research Council (EP/N509711/1) |
Molecular optimization by capturing chemist’s intuition using deep neural networks JOURNAL ARTICLE published December 2021 in Journal of Cheminformatics |
Large scale comparison of QSAR and conformal prediction methods and their applications in drug discovery JOURNAL ARTICLE published December 2019 in Journal of Cheminformatics Research funded by FP7 Health (602156) | H2020 Research and Innovation (654248) | Wellcome Trust (WT104104/Z/14/Z) |