Current opinion in structural biology
Feb 18, 2023
The function of proteins can often be inferred from their three-dimensional structures. Experimental structural biologists spent decades studying these structures, but the accelerated pace of protein sequencing continuously increases the gaps between...
The journal of physical chemistry letters
Feb 16, 2023
Predicting protein-ligand binding affinities (PLAs) is a core problem in drug discovery. Recent advances have shown great potential in applying machine learning (ML) for PLA prediction. However, most of them omit the 3D structures of complexes and ph...
MOTIVATION: In the process of drug screening, it is significant to improve the accuracy of drug-target binding affinity prediction. A multilayer convolutional neural network is one of the most popular existing methods for predicting affinity based on...
Peptides have shown increasing advantages and significant clinical value in drug discovery and development. With the development of high-throughput technologies and artificial intelligence (AI), machine learning (ML) methods for discovering new lead ...
Journal of molecular graphics & modelling
Feb 11, 2023
Results of the recent Critical Assessment of Protein Structure (CASP) competitions demonstrate that protein backbones can be predicted with very high accuracy. In particular, the artificial intelligence methods of AlphaFold 2 from DeepMind were able ...
Drug Target Interactions (DTIs) are crucial in drug discovery as it reduces the range of candidate searches, speeding up the drug screening process. Considering in vitro and in vivo experimentations are time and cost-expensive, there has been a surge...
Cryo-Electron Microscopy (cryo-EM) has emerged as a key technology to determine the structure of proteins, particularly large protein complexes and assemblies in recent years. A key challenge in cryo-EM data analysis is to automatically reconstruct a...
Numerous models have been developed to account for the complex properties of the random walks of biomolecules. However, when analysing experimental data, conditions are rarely met to ensure model identification. The dynamics may simultaneously be inf...
In recent years, thanks to advances in computer hardware and dataset availability, data-driven approaches (like machine learning) have become one of the essential parts of the drug design framework to accelerate drug discovery procedures. Constructin...
Current opinion in structural biology
Jan 31, 2023
Recent developments in the structure prediction of protein complexes have resulted in accuracies rivalling experimental methods in many cases. The high accuracy is mainly observed in dimeric complexes and other problems such as protein disorder and p...
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