In many ways, graphs are the main modality of data we receive from nature. This is due to the fact that most of the patterns we see, both in natural and artificial systems, are elegantly representable using the language of graph structures. Prominent...
Drug discovery aims to select proper targets and drug candidates to address unmet clinical needs. The end-to-end drug discovery process includes all stages of drug discovery from target identification to drug candidate selection. Recently, several ar...
Current opinion in structural biology
Jan 31, 2023
The successful recent application of machine learning methods to scientific problems includes the learning of flexible and accurate atomic-level force-fields for materials and biomolecules from quantum chemical data. In parallel, the machine learning...
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...
The drug discovery process involves designing compounds to selectively interact with their targets. The majority of therapeutic targets for low molecular weight (small molecule) drugs are proteins. The outstanding accuracy with which recent artificia...
Machine and deep learning approaches can leverage the increasingly available massive datasets of protein sequences, structures, and mutational effects to predict variants with improved fitness. Many different approaches are being developed, but syste...
Current opinion in structural biology
Dec 30, 2022
Proteins sample an ensemble of conformers under physiological conditions, having access to a spectrum of modes of motions, also called intrinsic dynamics. These motions ensure the adaptation to various interactions in the cell, and largely assist in,...
Current opinion in structural biology
Nov 10, 2022
Significant advances have been achieved in protein structure prediction, especially with the recent development of the AlphaFold2 and the RoseTTAFold systems. This article reviews the progress in deep learning-based protein structure prediction metho...
Current opinion in structural biology
Oct 21, 2022
Integrative structural modeling enables structure determination of macromolecules and their complexes by integrating data from multiple sources. It has been successfully used to characterize macromolecular structures when a single structural biology ...