Results 21 to 30 of about 92,560 (238)

Decomposition of Small Molecules for Fragment-Based Drug Design

Biophysica, 2023
In the drug design process, a frequent task is the decomposition of small molecules into fragments. There exist a number of approaches and methods to break molecules into fragments.
Nikita N. Ivanov, Dmitry A. Shulga, Vladimir A. Palyulin   +2 more
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Fragment Library of Natural Products and Compound Databases for Drug Discovery

Biomolecules, 2020
Natural products and semi-synthetic compounds continue to be a significant source of drug candidates for a broad range of diseases, including coronavirus disease 2019 (COVID-19), which is causing the current pandemic.
Ana L. Chávez-Hernández, Norberto Sánchez-Cruz, José L. Medina-Franco   +2 more
doaj   +1 more source

Schistosomiasis Drug Discovery in the Era of Automation and Artificial Intelligence

Frontiers in Immunology, 2021
Schistosomiasis is a parasitic disease caused by trematode worms of the genus Schistosoma and affects over 200 million people worldwide. The control and treatment of this neglected tropical disease is based on a single drug, praziquantel, which raises ...
José T. Moreira-Filho, Arthur C. Silva, Rafael F. Dantas, Barbara F. Gomes, Lauro R. Souza Neto, Jose Brandao-Neto, Jose Brandao-Neto, Raymond J. Owens, Raymond J. Owens, Nicholas Furnham, Bruno J. Neves, Floriano P. Silva-Junior, Carolina H. Andrade   +12 more
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Processing binding data using an open-source workflow

Journal of Cheminformatics, 2021
The thermal shift assay (TSA)—also known as differential scanning fluorimetry (DSF), thermofluor, and Tm shift—is one of the most popular biophysical screening techniques used in fragment-based ligand discovery (FBLD) to detect protein–ligand ...
Errol L. G. Samuel, Secondra L. Holmes, Damian W. Young   +2 more
doaj   +1 more source

Green Drug Discovery: Novel Fragment Space from the Biomass-Derived Molecule Dihydrolevoglucosenone (Cyrene^TM)

Molecules, 2023
Biomass-derived molecules can provide a basis for sustainable drug discovery. However, their full exploration is hampered by the dominance of millions of old-fashioned screening compounds in classical high-throughput screening (HTS) libraries frequently ...
Tom Dekker, Jaap W. Harteveld, Gábor Wágner, Max C. M. de Vries, Hans Custers, Andrea C. van de Stolpe, Iwan J. P. de Esch, Maikel Wijtmans   +7 more
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NMR-Fragment Based Virtual Screening: A Brief Overview

Molecules, 2018
Fragment-based drug discovery (FBDD) using NMR has become a central approach over the last twenty years for development of small molecule inhibitors against biological macromolecules, to control a variety of cellular processes.
Meenakshi Singh, Benjamin Tam, Barak Akabayov   +2 more
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In Silico Structure-Based Approach for Group Efficiency Estimation in Fragment-Based Drug Design Using Evaluation of Fragment Contributions

Molecules, 2022
The notion of a contribution of a specific group in an organic molecule’s property and/or activity is both common in our thinking and is still not strictly correct due to the inherent non-additivity of free energy with respect to molecular fragments ...
Dmitry A. Shulga, Nikita N. Ivanov, Vladimir A. Palyulin   +2 more
doaj   +1 more source

Protein X-ray Crystallography and Drug Discovery

Molecules, 2020
With the advent of structural biology in the drug discovery process, medicinal chemists gained the opportunity to use detailed structural information in order to progress screening hits into leads or drug candidates.
Laurent Maveyraud, Lionel Mourey
doaj   +1 more source

Fragment Screening in the Development of a Novel Anti-Malarial

Crystals, 2023
Fragment-based approaches offer rapid screening of chemical space and have become a mainstay in drug discovery. This manuscript provides a recent example that highlights the initial and intermediate stages involved in the fragment-based discovery of an ...
Xiaochen Du, Ran Zhang, Matthew R. Groves   +2 more
doaj   +1 more source

A Practical Perspective on the Roles of Solution NMR Spectroscopy in Drug Discovery

Molecules, 2020
Solution nuclear magnetic resonance (NMR) spectroscopy is a powerful tool to study structures and dynamics of biomolecules under physiological conditions.
Qingxin Li, CongBao Kang
doaj   +1 more source