Machine learning heralding a new development phase in molecular dynamics simulations
Molecular dynamics (MD) simulations are a key computational chemistry technique that
provide dynamic insight into the underlying atomic-level processes in the system under …
provide dynamic insight into the underlying atomic-level processes in the system under …
Insights into the computer-aided drug design and discovery based on anthraquinone scaffold for cancer treatment: A systematic review
Background In the search for better anticancer drugs, computer-aided drug design (CADD)
techniques play an indispensable role in facilitating the lengthy and costly drug discovery …
techniques play an indispensable role in facilitating the lengthy and costly drug discovery …
MedChem Game: Gamification of Drug Design
The growing importance of computer methods in drug discovery encourages greater
accessibility of cheminformatics tools. The methods that enable automated analysis of …
accessibility of cheminformatics tools. The methods that enable automated analysis of …
Special Issue “Third Edition: Advances in Molecular Simulation”
M Borówko - International Journal of Molecular Sciences, 2024 - mdpi.com
Molecular simulation is one of the fastest growing fields in science. This is connected with
the rapid increase of computer efficiency and with the appearance of new, sophisticated …
the rapid increase of computer efficiency and with the appearance of new, sophisticated …
Cheminformatic evaluation of the multi-protein binding potential of some diselenide derivatives: A plausible drug discovery approach for leishmaniasis
Over twelve million individuals worldwide suffer from leishmaniasis, and an additional billion
people are at risk in places where the disease is prevalent. This work was motivated by the …
people are at risk in places where the disease is prevalent. This work was motivated by the …