Assessment of the significance of patent-derived information for the early identification of compound–target interaction hypotheses

by Stefan Senger
Published 2017-04-01

Congenericity of Claimed Compounds in Patent Applications

by Maria J. Falaguera, Jordi Mestres
Published 2021-08-01

An open source chemical structure curation pipeline using RDKit

by A. Patrícia Bento, Anne Hersey, Eloy Félix, Greg Landrum, Anna Gaulton, Francis Atkinson, Louisa J. Bellis, Marleen De Veij, Andrew R. Leach
Published 2020-09-01

MyChEMBL: A Virtual Platform for Distributing Cheminformatics Tools and Open Data

by Mark Davies, Michał Nowotka, George Papadatos, Francis Atkinson, Gerard J. P. van Westen, Nathan Dedman, Rodrigo Ochoa, John P. Overington
Published 2014-09-01

Large scale comparison of QSAR and conformal prediction methods and their applications in drug discovery

by Nicolas Bosc, Francis Atkinson, Eloy Felix, Anna Gaulton, Anne Hersey, Andrew R. Leach
Published 2019-01-01

Beyond the hype: deep neural networks outperform established methods using a ChEMBL bioactivity benchmark set

by Eelke B. Lenselink, Niels ten Dijke, Brandon Bongers, George Papadatos, Herman W. T. van Vlijmen, Wojtek Kowalczyk, Adriaan P. IJzerman, Gerard J. P. van Westen
Published 2017-08-01

MetStabOn—Online Platform for Metabolic Stability Predictions

by Sabina Podlewska, Rafał Kafel
Published 2018-03-01

Homology-based in silico identification of putative protein-ligand interactions in the malaria parasite

by Szolkiewicz, Michal Jerzy
Published 2014

Identification of BKCa channel openers by molecular field alignment and patent data-driven analysis

by Yaseen Gigani, Swati Gupta, Andrew Lynn, Kamlesh Asotra
Published 2016-01-01

How to Achieve Better Results Using PASS-Based Virtual Screening: Case Study for Kinase Inhibitors

by Pavel V. Pogodin, Alexey A. Lagunin, Alexey A. Lagunin, Anastasia V. Rudik, Dmitry A. Filimonov, Dmitry S. Druzhilovskiy, Mark C. Nicklaus, Vladimir V. Poroikov
Published 2018-04-01

Bioactivity-explorer: a web application for interactive visualization and exploration of bioactivity data

by Lu Liang, Chunfeng Ma, Tengfei Du, Yufei Zhao, Xiaoyong Zhao, Mengmeng Liu, Zhonghua Wang, Jianping Lin
Published 2019-07-01

QSAR-derived affinity fingerprints (part 2): modeling performance for potency prediction

by Isidro Cortés-Ciriano, Ctibor Škuta, Andreas Bender, Daniel Svozil
Published 2020-06-01

Ontological representation, integration, and analysis of LINCS cell line cells and their cellular responses

by Edison Ong, Jiangan Xie, Zhaohui Ni, Qingping Liu, Sirarat Sarntivijai, Yu Lin, Daniel Cooper, Raymond Terryn, Vasileios Stathias, Caty Chung, Stephan Schürer, Yongqun He
Published 2017-12-01

How can SHAP values help to shape metabolic stability of chemical compounds?

by Agnieszka Wojtuch, Rafał Jankowski, Sabina Podlewska
Published 2021-09-01

The Immobilization of ChEMBL474807 Molecules Using Different Classes of Nanostructures

by Przemysław Czeleń, Beata Szefler
Published 2019-08-01