[HTML][HTML] Molecular modeling in drug discovery
TI Adelusi, AQK Oyedele, ID Boyenle… - Informatics in Medicine …, 2022 - Elsevier
With the financial requirements and high time associated with bringing a commercial drug to
the market, the application of computer-aided drug design has been recognized as a …
the market, the application of computer-aided drug design has been recognized as a …
[HTML][HTML] Empirical scoring functions for structure-based virtual screening: applications, critical aspects, and challenges
IA Guedes, FSS Pereira, LE Dardenne - Frontiers in pharmacology, 2018 - frontiersin.org
Structure-based virtual screening (VS) is a widely used approach that employs the
knowledge of the three-dimensional structure of the target of interest in the design of new …
knowledge of the three-dimensional structure of the target of interest in the design of new …
Comparative assessment of scoring functions: the CASF-2016 update
In structure-based drug design, scoring functions are often employed to evaluate protein–
ligand interactions. A variety of scoring functions have been developed so far, and thus …
ligand interactions. A variety of scoring functions have been developed so far, and thus …
Protein–ligand scoring with convolutional neural networks
Computational approaches to drug discovery can reduce the time and cost associated with
experimental assays and enable the screening of novel chemotypes. Structure-based drug …
experimental assays and enable the screening of novel chemotypes. Structure-based drug …
[HTML][HTML] Leveraging molecular structure and bioactivity with chemical language models for de novo drug design
M Moret, I Pachon Angona, L Cotos, S Yan… - Nature …, 2023 - nature.com
Generative chemical language models (CLMs) can be used for de novo molecular structure
generation by learning from a textual representation of molecules. Here, we show that hybrid …
generation by learning from a textual representation of molecules. Here, we show that hybrid …
Facile synthesis of copolymerized cellulose grafted hydrogel doped calcium oxide nanocomposites with improved antioxidant activity for anti-arthritic and controlled …
I Shahzadi, M Islam, H Saeed, A Shahzadi… - International Journal of …, 2023 - Elsevier
The combination treatment is considered an approach to attaining synergistic impact while
minimizing applied dosage. Hydrogels are analogous to the tissue environment attributed to …
minimizing applied dosage. Hydrogels are analogous to the tissue environment attributed to …
Beware of docking!
YC Chen - Trends in pharmacological sciences, 2015 - cell.com
Docking is now routine in virtual screening or lead optimization for drug screening and
design. The number of papers related to docking has dramatically increased over the past …
design. The number of papers related to docking has dramatically increased over the past …
Molecular docking: a powerful approach for structure-based drug discovery
Molecular docking has become an increasingly important tool for drug discovery. In this
review, we present a brief introduction of the available molecular docking methods, and their …
review, we present a brief introduction of the available molecular docking methods, and their …
AutoDock Vina: improving the speed and accuracy of docking with a new scoring function, efficient optimization, and multithreading
AutoDock Vina, a new program for molecular docking and virtual screening, is presented.
AutoDock Vina achieves an approximately two orders of magnitude speed‐up compared …
AutoDock Vina achieves an approximately two orders of magnitude speed‐up compared …
Virtual chemical libraries: miniperspective
WP Walters - Journal of medicinal chemistry, 2018 - ACS Publications
Advances in computer processing speed and storage capacity have enabled researchers to
generate virtual chemical libraries containing billions of molecules. While these numbers …
generate virtual chemical libraries containing billions of molecules. While these numbers …