Development of Kinase‐Centric Drugs: A Computational Perspective
V Pratap Reddy Gajulapalli - ChemMedChem, 2023 - Wiley Online Library
Kinases are prominent drug targets in the pharmaceutical and research community due to
their involvement in signal transduction, physiological responses, and upon dysregulation …
their involvement in signal transduction, physiological responses, and upon dysregulation …
Developing new PI3Kγ inhibitors by combining pharmacophore modeling, molecular dynamic simulation, molecular docking, fragment-based drug design, and virtual …
J Zhu, D Sun, X Li, L Jia, Y Cai, Y Chen, J Jin… - … Biology and Chemistry, 2023 - Elsevier
Since dysregulation of the phosphatidylinositol 3-kinase gamma (PI3Kγ) signaling pathway
is associated with the pathogenesis of cancer, inflammation, and autoimmunity, PI3Kγ has …
is associated with the pathogenesis of cancer, inflammation, and autoimmunity, PI3Kγ has …
Deep Learning with Geometry-Enhanced Molecular Representation for Augmentation of Large-Scale Docking-Based Virtual Screening
Structure-based virtual screening has been a crucial tool in drug discovery for decades.
However, as the chemical space expands, the existing structure-based virtual screening …
However, as the chemical space expands, the existing structure-based virtual screening …
Molecular modeling strategy for detailing the primary mechanism of action of copanlisib to PI3K: combined ligand-based and target-based approach
J Zhu, X Li, H Meng, L Jia, L Xu, Y Cai… - Journal of …, 2023 - Taylor & Francis
Since dysregulation of the phosphatidylinositol 3-kinase (PI3K) signaling pathway is
associated with the pathogenesis of cancer, inflammation, and autoimmunity, PI3K has …
associated with the pathogenesis of cancer, inflammation, and autoimmunity, PI3K has …
Machine Learning‐Enabled Virtual Screening with Multiple Protein Structures toward the Discovery of Novel JAK3 Inhibitors: Integration of Molecular Docking …
J Zhu, J Sun, L Jia, L Xu, Y Cai… - Advanced Theory and …, 2023 - Wiley Online Library
Extensive research has accumulated suggesting that Janus kinase 3 (JAK3) is closely
related to the occurrence and development of various human diseases, making JAK3 a …
related to the occurrence and development of various human diseases, making JAK3 a …
TargIDe: a machine-learning workflow for target identification of molecules with antibiofilm activity against Pseudomonas aeruginosa
J Carneiro, RP Magalhães… - Journal of Computer …, 2023 - Springer
Bacterial biofilms are a source of infectious human diseases and are heavily linked to
antibiotic resistance. Pseudomonas aeruginosa is a multidrug-resistant bacterium widely …
antibiotic resistance. Pseudomonas aeruginosa is a multidrug-resistant bacterium widely …
African Natural Products for Multitarget-Based Treatment of Alzheimer's Disease: An In Silico Study
AA Ahmed, RR Babikir, TA Hassan, AAM Ahmed… - 2023 - preprints.org
Alzheimer's disease is a multifactorial neurodegenerative disorder, with
Acetylcholinesterase, Butyrylcholinesterase, Beta secretase, Glycogen Synthase Kinase …
Acetylcholinesterase, Butyrylcholinesterase, Beta secretase, Glycogen Synthase Kinase …
Artificial intelligence to speed up active compounds screening
Identifying chemical compounds that have the potential to be drug candidates is one of the
most important steps in drug discovery. The process of finding chemical compounds that …
most important steps in drug discovery. The process of finding chemical compounds that …