Structure-based virtual screening approaches in kinase-directed drug discovery
D Bajusz, GG Ferenczy… - Current topics in medicinal …, 2017 - ingentaconnect.com
Protein kinases are one of the most targeted protein families in current drug discovery
pipelines. They are implicated in many oncological, inflammatory, CNS-related and other …
pipelines. They are implicated in many oncological, inflammatory, CNS-related and other …
Current insights of inhibitors of p38 mitogen-activated protein kinase in inflammation
A Awasthi, MB Raju, MA Rahman - Medicinal Chemistry, 2021 - ingentaconnect.com
Background: The inflammatory process is one of the mechanisms by which our body
upholds us from pathogens such as parasites, bacteria, viruses, and other harmful …
upholds us from pathogens such as parasites, bacteria, viruses, and other harmful …
Profiling prediction of kinase inhibitors: toward the virtual assay
Kinome-wide screening would have the advantage of providing structure–activity
relationships against hundreds of targets simultaneously. Here, we report the generation of …
relationships against hundreds of targets simultaneously. Here, we report the generation of …
Structure-based optimization of potent, selective, and orally bioavailable CDK8 inhibitors discovered by high-throughput screening
P Czodrowski, A Mallinger, D Wienke… - Journal of medicinal …, 2016 - ACS Publications
The mediator complex-associated cyclin dependent kinase CDK8 regulates β-catenin-
dependent transcription following activation of WNT signaling. Multiple lines of evidence …
dependent transcription following activation of WNT signaling. Multiple lines of evidence …
Active site sequence representations of human kinases outperform full sequence representations for affinity prediction and inhibitor generation: 3D effects in a 1D …
Recent advances in deep learning have enabled the development of large-scale multimodal
models for virtual screening and de novo molecular design. The human kinome with its …
models for virtual screening and de novo molecular design. The human kinome with its …
A benchmark driven guide to binding site comparison: An exhaustive evaluation using tailor-made data sets (ProSPECCTs)
C Ehrt, T Brinkjost, O Koch - PLoS computational biology, 2018 - journals.plos.org
The automated comparison of protein-ligand binding sites provides useful insights into yet
unexplored site similarities. Various stages of computational and chemical biology research …
unexplored site similarities. Various stages of computational and chemical biology research …
Is structure-based drug design ready for selectivity optimization?
Alchemical free-energy calculations are now widely used to drive or maintain potency in
small-molecule lead optimization with a roughly 1 kcal/mol accuracy. Despite this, the …
small-molecule lead optimization with a roughly 1 kcal/mol accuracy. Despite this, the …
Fragment hotspot mapping to identify selectivity-determining regions between related proteins
MD Smilova, PR Curran, CJ Radoux… - Journal of Chemical …, 2022 - ACS Publications
Selectivity is a crucial property in small molecule development. Binding site comparisons
within a protein family are a key piece of information when aiming to modulate the selectivity …
within a protein family are a key piece of information when aiming to modulate the selectivity …
HKPocket: human kinase pocket database for drug design
H Wang, J Qiu, H Liu, Y Xu, Y Jia, Y Zhao - BMC bioinformatics, 2019 - Springer
Background The kinase pocket structural information is important for drug discovery
targeting cancer or other diseases. Although some kinase sequence, structure or drug …
targeting cancer or other diseases. Although some kinase sequence, structure or drug …
Design, synthesis, and evaluation of new benzimidazole thiourea derivatives as antitumor agents
MH Aboutaleb, NS El‐Gohary… - Archiv der …, 2023 - Wiley Online Library
Novel benzimidazole thiourea derivatives were designed and synthesized based on
sorafenib as a lead compound. The benzimidazole moiety was traded by the pyridine ring to …
sorafenib as a lead compound. The benzimidazole moiety was traded by the pyridine ring to …