Covalent inhibition in drug discovery

AK Ghosh, I Samanta, A Mondal, WR Liu - ChemMedChem, 2019 - Wiley Online Library
Although covalent inhibitors have been used as therapeutics for more than a century, there
has been general resistance in the pharmaceutical industry against their further …

Cyclin-dependent kinase 2 inhibitors in cancer therapy: an update

S Tadesse, EC Caldon, W Tilley… - Journal of medicinal …, 2018 - ACS Publications
Cyclin-dependent kinase 2 (CDK2) drives the progression of cells into the S-and M-phases
of the cell cycle. CDK2 activity is largely dispensable for normal development, but it is …

Enhancing hit discovery in virtual screening through absolute protein–ligand binding free-energy calculations

W Chen, D Cui, SV Jerome, M Michino… - Journal of Chemical …, 2023 - ACS Publications
In the hit identification stage of drug discovery, a diverse chemical space needs to be
explored to identify initial hits. Contrary to empirical scoring functions, absolute protein …

The SWISS-MODEL workspace: a web-based environment for protein structure homology modelling

K Arnold, L Bordoli, J Kopp, T Schwede - Bioinformatics, 2006 - academic.oup.com
Motivation: Homology models of proteins are of great interest for planning and analysing
biological experiments when no experimental three-dimensional structures are available …

Targeting cyclin-dependent kinases in human cancers: from small molecules to peptide inhibitors

M Peyressatre, C Prével, M Pellerano, MC Morris - Cancers, 2015 - mdpi.com
Cyclin-dependent kinases (CDK/Cyclins) form a family of heterodimeric kinases that play
central roles in regulation of cell cycle progression, transcription and other major biological …

The cell cycle: a review of regulation, deregulation and therapeutic targets in cancer

K Vermeulen, DR Van Bockstaele… - Cell …, 2003 - Wiley Online Library
The cell cycle is controlled by numerous mechanisms ensuring correct cell division. This
review will focus on these mechanisms, ie regulation of cyclin‐dependent kinases (CDK) by …

Specific inhibition of cyclin-dependent kinase 4/6 by PD 0332991 and associated antitumor activity in human tumor xenografts

DW Fry, PJ Harvey, PR Keller, WL Elliott… - Molecular cancer …, 2004 - AACR
PD 0332991 is a highly specific inhibitor of cyclin-dependent kinase 4 (Cdk4)(IC50, 0.011
μmol/L) and Cdk6 (IC50, 0.016 μmol/L), having no activity against a panel of 36 additional …

Targeting cell cycle regulation in cancer therapy

S Diaz-Moralli, M Tarrado-Castellarnau… - Pharmacology & …, 2013 - Elsevier
Cell proliferation is an essential mechanism for growth, development and regeneration of
eukaryotic organisms; however, it is also the cause of one of the most devastating diseases …

Protein kinase inhibitors: insights into drug design from structure

MEM Noble, JA Endicott, LN Johnson - Science, 2004 - science.org
Protein kinases are targets for treatment of a number of diseases. This review focuses on
kinase inhibitors that are in the clinic or in clinical trials and for which structural information is …

Cyclin-dependent kinase pathways as targets for cancer treatment

GI Shapiro - Journal of clinical oncology, 2006 - ascopubs.org
Cyclin-dependent kinases (cdks) are critical regulators of cell cycle progression and RNA
transcription. A variety of genetic and epigenetic events cause universal overactivity of the …