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CheS-Mapper - Chemical Space Mapping and Visualization in 3D JOURNAL ARTICLE published December 2012 in Journal of Cheminformatics |
InflamNat: web-based database and predictor of anti-inflammatory natural products JOURNAL ARTICLE published December 2022 in Journal of Cheminformatics Research funded by National Natural Science Foundation of China (81903541) | Applied Basic Research Foundation of Yunnan Province (2018FY001,2019FD127,201901BB050052) | Yunnan Provincial Science and Technology Department (202005AE160005) |
COMA: efficient structure-constrained molecular generation using contractive and margin losses JOURNAL ARTICLE published 19 January 2023 in Journal of Cheminformatics Research funded by National Research Foundation of Korea (NRF-2019R1A2C3005212) |
Double-head transformer neural network for molecular property prediction JOURNAL ARTICLE published 23 February 2023 in Journal of Cheminformatics Research funded by Natural Science Foundation of Shanghai (19ZR1435900) |
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 |
Applying DEKOIS 2.0 in structure-based virtual screening to probe the impact of preparation procedures and score normalization JOURNAL ARTICLE published December 2015 in Journal of Cheminformatics |
Novel applications of Machine Learning in cheminformatics JOURNAL ARTICLE published December 2018 in Journal of Cheminformatics |
Filtered circular fingerprints improve either prediction or runtime performance while retaining interpretability JOURNAL ARTICLE published December 2016 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 |
A 3D-QSAR model for cannabinoid receptor (CB2) ligands derived from aligned pharmacophors JOURNAL ARTICLE published March 2013 in Journal of Cheminformatics |
LeView: automatic and interactive generation of 2D diagrams for biomacromolecule/ligand interactions JOURNAL ARTICLE published December 2013 in Journal of Cheminformatics |
Improved chemical text mining of patents using infinite dictionaries, translation and automatic spelling correction JOURNAL ARTICLE published December 2011 in Journal of Cheminformatics |
XMetDB: an open access database for xenobiotic metabolism JOURNAL ARTICLE published December 2016 in Journal of Cheminformatics |
A novel descriptor based on atom-pair properties JOURNAL ARTICLE published December 2017 in Journal of Cheminformatics |
Proteochemometric modelling coupled to in silico target prediction: an integrated approach for the simultaneous prediction of polypharmacology and binding affinity/potency of small molecules JOURNAL ARTICLE published December 2015 in Journal of Cheminformatics |