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Multi-PLI: interpretable multi‐task deep learning model for unifying protein–ligand interaction datasets
Springer Science and Business Media LLC - Tập 13 - Trang 1-14 - 2021
Fan Hu, Jiaxin Jiang, Dongqi Wang, Muchun Zhu, Peng Yin
The assessment of protein–ligand interactions is critical at early stage of drug discovery. Computational approaches for efficiently predicting such interactions facilitate drug development. Recently, methods based on deep learning, including structure- and sequence-based models, have achieved impressive performance on several different datasets. However, their application still suffers from a gen...... hiện toàn bộ
The influence of training actives/inactives ratio on machine learning performance
Springer Science and Business Media LLC - Tập 5 - Trang 1-1 - 2013
Rafał Kurczab, Sabina Smusz, Andrzej J Bojarski
Analysis of metabolites in human gut: illuminating the design of gut-targeted drugs
Springer Science and Business Media LLC - Tập 15 Số 1
Alberto Gil-Pichardo, Andrés Sánchez-Ruiz, Gonzalo Colmenarejo
AbstractGut-targeted drugs provide a new drug modality besides that of oral, systemic molecules, that could tap into the growing knowledge of gut metabolites of bacterial or host origin and their involvement in biological processes and health through their interaction with gut targets (bacterial or host, too). Understanding the properties of gut metabolites can pro...... hiện toàn bộ
Taking the PubChem web sketcher to the next level
Springer Science and Business Media LLC - Tập 5 Số S1 - 2013
Wolf‐Dietrich Ihlenfeldt
InChI - the worldwide chemical structure standard
Springer Science and Business Media LLC - Tập 5 Số S1 - 2013
Stephen R. Heller
In-silico predictive mutagenicity model generation using supervised learning approaches
Springer Science and Business Media LLC - Tập 4 - Trang 1-11 - 2012
Abhik Seal, Anurag Passi, UC Abdul Jaleel, David J Wild
Experimental screening of chemical compounds for biological activity is a time consuming and expensive practice. In silico predictive models permit inexpensive, rapid “virtual screening” to prioritize selection of compounds for experimental testing. Both experimental and in silico screening can be used to test compounds for desirable or undesirable properties. Prior work on prediction of mutagenic...... hiện toàn bộ
Comparing structural fingerprints using a literature-based similarity benchmark
Springer Science and Business Media LLC - Tập 8 - Trang 1-14 - 2016
Noel M. O’Boyle, Roger A. Sayle
The concept of molecular similarity is one of the central ideas in cheminformatics, despite the fact that it is ill-defined and rather difficult to assess objectively. Here we propose a practical definition of molecular similarity in the context of drug discovery: molecules A and B are similar if a medicinal chemist would be likely to synthesise and test them around the same time as part of the sa...... hiện toàn bộ
Searching substructures in fragment spaces
Springer Science and Business Media LLC - - 2011
Hans‐Christian Ehrlich, Matthias Rarey
Pocket Crafter: a 3D generative modeling based workflow for the rapid generation of hit molecules in drug discovery
Springer Science and Business Media LLC - - 2024
Lingling Shen, Jian Fang, Lulu Liu, Fei Yang, Jeremy L. Jenkins, Peter S. Kutchukian, He Wang
We present a user-friendly molecular generative pipeline called Pocket Crafter, specifically designed to facilitate hit finding activity in the drug discovery process. This workflow utilized a three-dimensional (3D) generative modeling method Pocket2Mol, for the de novo design of molecules in spatial perspective for the targeted protein structures, followed by filters for chemical-physical propert...... hiện toàn bộ
Correction: DecoyFinder, a tool for finding decoy molecules
Springer Science and Business Media LLC - - 2024
Adrià Cereto-Massagué, S. Garcia-Vallvé, G. Pujadas
Tổng số: 942   
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