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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
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......
Analysis of metabolites in human gut: illuminating the design of gut-targeted drugsAbstract Gut-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... ...
Springer Science and Business Media LLC - Tập 15 Số 1
Taking the PubChem web sketcher to the next level
Springer Science and Business Media LLC - Tập 5 Số S1 - 2013
InChI - the worldwide chemical structure standard
Springer Science and Business Media LLC - Tập 5 Số S1 - 2013
In-silico predictive mutagenicity model generation using supervised learning approaches
Springer Science and Business Media LLC - Tập 4 - Trang 1-11 - 2012
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......
Comparing structural fingerprints using a literature-based similarity benchmark
Springer Science and Business Media LLC - Tập 8 - Trang 1-14 - 2016
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......
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
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......
Correction: DecoyFinder, a tool for finding decoy molecules
Springer Science and Business Media LLC - - 2024
Data governance in predictive toxicology: A review
Springer Science and Business Media LLC - Tập 3 - Trang 1-16 - 2011
Due to recent advances in data storage and sharing for further data processing in predictive toxicology, there is an increasing need for flexible data representations, secure and consistent data curation and automated data quality checking. Toxicity prediction involves multidisciplinary data. There are hundreds of collections of chemical, biological and toxicological data that are widely dispersed......
Tổng số: 942
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