Sequence-based prediction model of protein crystallization propensity using machine learning and two-level feature selection

NQK Le, W Li, Y Cao - Briefings in Bioinformatics, 2023 - academic.oup.com
Protein crystallization is crucial for biology, but the steps involved are complex and
demanding in terms of external factors and internal structure. To save on experimental costs …

[PDF][PDF] Deep learning applications in protein crystallography

S Matinyan, P Filipcik, JP Abrahams - … Crystallographica Section A …, 2024 - journals.iucr.org
Deep learning techniques can recognize complex patterns in noisy, multidimensional data.
In recent years, researchers have started to explore the potential of deep learning in the field …

[HTML][HTML] A Convolutional Neural Network-based gradient boosting framework for prediction of the band gap of photo-active catalysts

A Kumar, S Upadhyayula, H Kodamana - Digital Chemical Engineering, 2023 - Elsevier
A recent trend in chemical synthesis is photo-catalysis, which uses photo-active catalyst
materials that are semiconductor materials. A well-known electronic property of …

Benchmarking protein language models for protein crystallization

R Mall, R Kaushik, ZA Martinez, MW Thomson… - Scientific Reports, 2025 - nature.com
The problem of protein structure determination is usually solved by X-ray crystallography.
Several in silico deep learning methods have been developed to overcome the high attrition …

Drug-target interactions prediction via graph isomorphic network and cyclic training method

Y Du, Y Yao, J Tang, Z Zhao, Z Gou - Expert Systems with Applications, 2024 - Elsevier
Predicting drug-target interactions through computational methods holds the potential to
provide more reliable candidates for subsequent experimental validation and reduce …

PLMC: Language Model of Protein Sequences Enhances Protein Crystallization Prediction

D Xiong, KU, J Sun, AP Cribbs - Interdisciplinary Sciences: Computational …, 2024 - Springer
X-ray diffraction crystallography has been most widely used for protein three-dimensional
(3D) structure determination for which whether proteins are crystallizable is a central …

Protein dynamics inform protein structure: An interdisciplinary investigation of protein crystallization propensity

M Madani, A Tarakanova - Matter, 2024 - cell.com
The classical central paradigm of structural biology links a protein's sequence to its structure
and function but overlooks conformational fluctuation that is integral to protein function. We …

[HTML][HTML] Predicting X-ray Diffraction Quality of Protein Crystals Using a Deep-Learning Method

Y Shen, Z Zhu, Q Xiao, K Ye, Q Wang, Y Wang, B Sun - Crystals, 2024 - mdpi.com
Over the past few decades, significant advancements in protein crystallography have led to
a steady increase in the number of determined protein structures. The X-ray diffraction …

Identifying the serious clinical outcomes of adverse reactions to drugs by a multi-task deep learning framework

H Zhao, P Ni, Q Zhao, X Liang, D Ai, S Erhardt… - Communications …, 2023 - nature.com
Abstract Adverse Drug Reactions (ADRs) have a direct impact on human health. As
continuous pharmacovigilance and drug monitoring prove to be costly and time-consuming …