Accelerating drug target inhibitor discovery with a deep generative foundation model

V Chenthamarakshan, SC Hoffman, CD Owen… - Science …, 2023 - science.org
Inhibitor discovery for emerging drug-target proteins is challenging, especially when target
structure or active molecules are unknown. Here, we experimentally validate the broad utility …

Review of serial femtosecond crystallography including the COVID-19 pandemic impact and future outlook

S Botha, P Fromme - Structure, 2023 - cell.com
Serial femtosecond crystallography (SFX) revolutionized macromolecular crystallography
over the past decade by enabling the collection of X-ray diffraction data from nano-or …

[HTML][HTML] xia2. multiplex: a multi-crystal data-analysis pipeline

RJ Gildea, J Beilsten-Edmands, D Axford… - … Section D: Structural …, 2022 - scripts.iucr.org
In macromolecular crystallography, radiation damage limits the amount of data that can be
collected from a single crystal. It is often necessary to merge data sets from multiple crystals; …

Pink-beam serial synchrotron crystallography at pohang light source II

Y Kim, KH Nam - Crystals, 2022 - mdpi.com
Serial crystallography (SX) enables the determination of room-temperature structures with
minimal radiation damage. The photon flux of the pink beam of 1.2% bandwidth (BW) is one …

Combination of an inject-and-transfer system for serial femtosecond crystallography

K Lee, J Kim, S Baek, J Park, S Park, JL Lee… - Journal of Applied …, 2022 - scripts.iucr.org
Serial femtosecond crystallography (SFX) enables the determination of room-temperature
crystal structures of macromolecules with minimized radiation damage and provides time …

Fixed-target pink-beam serial synchrotron crystallography at pohang light source II

Y Kim, KH Nam - Crystals, 2023 - mdpi.com
Serial crystallography (SX) enables the determination of the structure of macromolecules or
small molecules with minimal radiation damage. In particular, biomolecule structures …

Cryogenic X-ray crystallographic studies of biomacromolecules at Turkish Light Source "Turkish DeLight"

N Atalay, EK Akcan, M Gül, E Ayan… - Turkish Journal of …, 2023 - journals.tubitak.gov.tr
X-ray crystallography is a robust and powerful structural biology technique that provides
high-resolution atomic structures of biomacromolecules. Scientists use this technique to …

Practical Perspectives and Roles of XRD in Drug Discovery: A Review

A Mehta, R Makhija, P Barik, S Dhiman… - Current Analytical …, 2024 - ingentaconnect.com
Biophysical techniques include various methodologies applied in studying biological
systems at the molecular and cellular level for the drug discovery process. Various methods …

Serial X-ray crystallography

KH Nam - Crystals, 2022 - mdpi.com
Serial crystallography (SX) is an emerging technique to determine macromolecules at room
temperature. SX with a pump–probe experiment provides the time-resolved dynamics of …

Machine learning combines atomistic simulations to predict SARS-CoV-2 Mpro inhibitors from natural compounds

TH Nguyen, QM Thai, MQ Pham, PTH Minh… - Molecular Diversity, 2023 - Springer
To date, the COVID-19 pandemic has still been infectious around the world, continuously
causing social and economic damage on a global scale. One of the most important …