Advancing drug discovery through enhanced free energy calculations
Conspectus A principal goal of drug discovery project is to design molecules that can tightly
and selectively bind to the target protein receptor. Accurate prediction of protein–ligand …
and selectively bind to the target protein receptor. Accurate prediction of protein–ligand …
A critical review of validation, blind testing, and real-world use of alchemical protein-ligand binding free energy calculations
Protein-ligand binding is among the most fundamental phenomena underlying all molecular
biology, and a greater ability to more accurately and robustly predict the binding free energy …
biology, and a greater ability to more accurately and robustly predict the binding free energy …
Discovery of lirafugratinib (RLY-4008), a highly selective irreversible small-molecule inhibitor of FGFR2
H Schönherr, P Ayaz, AM Taylor… - Proceedings of the …, 2024 - National Acad Sciences
Fibroblast growth factor receptor (FGFR) kinase inhibitors have been shown to be effective
in the treatment of intrahepatic cholangiocarcinoma and other advanced solid tumors …
in the treatment of intrahepatic cholangiocarcinoma and other advanced solid tumors …
Large-scale assessment of binding free energy calculations in active drug discovery projects
CEM Schindler, H Baumann, A Blum… - Journal of Chemical …, 2020 - ACS Publications
Accurate ranking of compounds with regards to their binding affinity to a protein using
computational methods is of great interest to pharmaceutical research. Physics-based free …
computational methods is of great interest to pharmaceutical research. Physics-based free …
Telaprevir is a potential drug for repurposing against SARS-CoV-2: computational and in vitro studies
Drug repurposing is an important approach to the assignment of already approved drugs for
new indications. This technique bypasses some steps in the traditional drug approval …
new indications. This technique bypasses some steps in the traditional drug approval …
Structural basis of AZD9291 selectivity for EGFR T790M
AZD9291 (Osimertinib) is highly effective in treating EGFR-mutated non-small-cell lung
cancers (NSCLCs) with T790M-mediated drug resistance. Despite the remarkable success …
cancers (NSCLCs) with T790M-mediated drug resistance. Despite the remarkable success …
Structural basis for ALK2/BMPR2 receptor complex signaling through kinase domain oligomerization
Upon ligand binding, bone morphogenetic protein (BMP) receptors form active tetrameric
complexes, comprised of two type I and two type II receptors, which then transmit signals to …
complexes, comprised of two type I and two type II receptors, which then transmit signals to …
[HTML][HTML] An In-silico investigation of potential natural polyphenols for the targeting of COVID main protease inhibitor
NH Aljarba, MS Hasnain, MM Bin-Meferij… - Journal of King Saud …, 2022 - Elsevier
The deadliest recent pandemic outbreak of COVID-19 disease has severely damaged the
socio-economic health of the people globally. Due to unavailability of any effective vaccine …
socio-economic health of the people globally. Due to unavailability of any effective vaccine …
Targetable HER3 functions driving tumorigenic signaling in HER2-amplified cancers
Effective inactivation of the HER2-HER3 tumor driver has remained elusive because of the
challenging attributes of the pseudokinase HER3. We report a structure-function study of …
challenging attributes of the pseudokinase HER3. We report a structure-function study of …
[HTML][HTML] Screening, molecular simulation & in silico kinetics of virtually designed covid-19 main protease inhibitors
MS Aleissa, ALZ Mohammed, MS Hasnain… - Journal of King Saud …, 2022 - Elsevier
Abstract Coronavirus (covid-19) infection is considered to be deadliest ever pandemic
experienced by the human being. It has very badly affected the socio-economic health of …
experienced by the human being. It has very badly affected the socio-economic health of …