[HTML][HTML] G protein-coupled receptors: structure-and function-based drug discovery

D Yang, Q Zhou, V Labroska, S Qin… - Signal transduction and …, 2021 - nature.com
As one of the most successful therapeutic target families, G protein-coupled receptors
(GPCRs) have experienced a transformation from random ligand screening to knowledge …

[HTML][HTML] Molecular docking: shifting paradigms in drug discovery

L Pinzi, G Rastelli - International journal of molecular sciences, 2019 - mdpi.com
Molecular docking is an established in silico structure-based method widely used in drug
discovery. Docking enables the identification of novel compounds of therapeutic interest …

Decision making in structure-based drug discovery: visual inspection of docking results

A Fischer, M Smiesko, M Sellner… - Journal of Medicinal …, 2021 - ACS Publications
Molecular docking is a computational method widely used in drug discovery. Due to the
inherent inaccuracies of molecular docking, visual inspection of binding modes is a crucial …

[HTML][HTML] Application of computational biology and artificial intelligence in drug design

Y Zhang, M Luo, P Wu, S Wu, TY Lee, C Bai - International journal of …, 2022 - mdpi.com
Traditional drug design requires a great amount of research time and developmental
expense. Booming computational approaches, including computational biology, computer …

[HTML][HTML] Past, present, and future perspectives on computer-aided drug design methodologies

D Bassani, S Moro - Molecules, 2023 - mdpi.com
The application of computational approaches in drug discovery has been consolidated in
the last decades. These families of techniques are usually grouped under the common …

[HTML][HTML] AI-accelerated protein-ligand docking for SARS-CoV-2 is 100-fold faster with no significant change in detection

A Clyde, X Liu, T Brettin, H Yoo, A Partin, Y Babuji… - Scientific reports, 2023 - nature.com
Protein-ligand docking is a computational method for identifying drug leads. The method is
capable of narrowing a vast library of compounds down to a tractable size for downstream …

[HTML][HTML] In silico analysis and molecular docking studies of natural compounds of Withania somnifera against bovine NLRP9

A Ali, GJ Mir, A Ayaz, I Maqbool, SB Ahmad… - Journal of Molecular …, 2023 - Springer
Context NLRP9 is a member of nucleotide-binding domain leucine-rich repeat-containing
receptors and is found to be associated with many inflammatory diseases. In the current …

Direct Keap1-kelch inhibitors as potential drug candidates for oxidative stress-orchestrated diseases: A review on In silico perspective

ID Boyenle, UC Divine, R Adeyemi, KS Ayinde… - Pharmacological …, 2021 - Elsevier
The recent outcry in the search for direct keap1 inhibitors requires a quicker and more
effective drug discovery process which is an inherent property of the Computer Aided Drug …

D3CARP: a comprehensive platform with multiple-conformation based docking, ligand similarity search and deep learning approaches for target prediction and virtual …

Y Shi, X Zhang, Y Yang, T Cai, C Peng, L Wu… - Computers in Biology …, 2023 - Elsevier
Resource-and time-consuming biological experiments are unavoidable in traditional drug
discovery, which have directly driven the evolution of various computational algorithms and …

Insights into molecular docking and dynamics to reveal therapeutic potential of natural compounds against P53 protein

BA Malla, A Ali, I Maqbool, NA Dar… - Journal of …, 2023 - Taylor & Francis
P53 is eminent tumour suppressor protein that plays a prominent role in cell cycle arrest,
DNA repair, senescence, differentiation and initiation of apoptosis. P53 is an attractive drug …