Targeting ERK1/2 protein-serine/threonine kinases in human cancers
R Roskoski Jr - Pharmacological research, 2019 - Elsevier
ERK1 and ERK2 are key protein kinases that contribute to the Ras-Raf-MEK-ERK MAP
kinase signalling module. This pathway participates in the control of numerous processes …
kinase signalling module. This pathway participates in the control of numerous processes …
Rapid, accurate, precise and reproducible ligand–protein binding free energy prediction
A central quantity of interest in molecular biology and medicine is the free energy of binding
of a molecule to a target biomacromolecule. Until recently, the accurate prediction of binding …
of a molecule to a target biomacromolecule. Until recently, the accurate prediction of binding …
KDEEP: Protein–Ligand Absolute Binding Affinity Prediction via 3D-Convolutional Neural Networks
Accurately predicting protein–ligand binding affinities is an important problem in
computational chemistry since it can substantially accelerate drug discovery for virtual …
computational chemistry since it can substantially accelerate drug discovery for virtual …
Uncertainty quantification in classical molecular dynamics
S Wan, RC Sinclair… - … Transactions of the …, 2021 - royalsocietypublishing.org
Molecular dynamics simulation is now a widespread approach for understanding complex
systems on the atomistic scale. It finds applications from physics and chemistry to …
systems on the atomistic scale. It finds applications from physics and chemistry to …
[HTML][HTML] DeltaDelta neural networks for lead optimization of small molecule potency
The capability to rank different potential drug molecules against a protein target for potency
has always been a fundamental challenge in computational chemistry due to its importance …
has always been a fundamental challenge in computational chemistry due to its importance …
Large scale study of ligand–protein relative binding free energy calculations: Actionable predictions from statistically robust protocols
AP Bhati, PV Coveney - Journal of Chemical Theory and …, 2022 - ACS Publications
The accurate and reliable prediction of protein–ligand binding affinities can play a central
role in the drug discovery process as well as in personalized medicine. Of considerable …
role in the drug discovery process as well as in personalized medicine. Of considerable …
Pandemic drugs at pandemic speed: infrastructure for accelerating COVID-19 drug discovery with hybrid machine learning-and physics-based simulations on high …
The race to meet the challenges of the global pandemic has served as a reminder that the
existing drug discovery process is expensive, inefficient and slow. There is a major …
existing drug discovery process is expensive, inefficient and slow. There is a major …
Advances in the calculation of binding free energies
A de Ruiter, C Oostenbrink - Current opinion in structural biology, 2020 - Elsevier
Highlights•Binding free energy calculations are increasing used in drug design and
biotechnology.•We distinguish end-state methods, alchemical methods and pathway …
biotechnology.•We distinguish end-state methods, alchemical methods and pathway …
Uncertainty quantification in alchemical free energy methods
Alchemical free energy methods have gained much importance recently from several reports
of improved ligand–protein binding affinity predictions based on their implementation using …
of improved ligand–protein binding affinity predictions based on their implementation using …
Impeccable: Integrated modeling pipeline for covid cure by assessing better leads
The drug discovery process currently employed in the pharmaceutical industry typically
requires about 10 years and $2–3 billion to deliver one new drug. This is both too expensive …
requires about 10 years and $2–3 billion to deliver one new drug. This is both too expensive …