Current opinion in structural biology
May 12, 2023
The past century has witnessed an exponential increase in our atomic-level understanding of molecular and cellular mechanisms from a structural perspective, with multiple landmark achievements contributing to the field. This, coupled with recent and ...
Current opinion in structural biology
Mar 24, 2023
In this mini review, we capture the latest progress of applying artificial intelligence (AI) techniques based on deep learning architectures to molecular de novo design with a focus on integration with experimental validation. We will cover the progr...
Current opinion in structural biology
Mar 21, 2023
Computational protein design facilitates the discovery of novel proteins with prescribed structure and functionality. Exciting designs were recently reported using novel data-driven methodologies that can be roughly divided into two categories: evolu...
Current opinion in structural biology
Feb 24, 2023
Structure-based drug design uses three-dimensional geometric information of macromolecules, such as proteins or nucleic acids, to identify suitable ligands. Geometric deep learning, an emerging concept of neural-network-based machine learning, has be...
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...
Current opinion in structural biology
Feb 17, 2023
Recent years have seen a sharp increase in the development of deep learning and artificial intelligence-based molecular informatics. There has been a growing interest in applying deep learning to several subfields, including the digital transformatio...
Current opinion in structural biology
Feb 16, 2023
Federated Learning enables machine learning across multiple sources of data and alleviates the risk of leaking private information between partners thereby encouraging knowledge sharing and collaborative modelling. Hence, Federated Learning opens the...
Current opinion in structural biology
Feb 15, 2023
Optimisation of compound pharmacokinetics (PK) is an integral part of drug discovery and development. Animal in vivo PK data as well as human and animal in vitro systems are routinely utilised to evaluate PK in humans. In recent years machine learnin...
Current opinion in structural biology
Feb 10, 2023
The factors determining a drug's success are manifold, making de novo drug design an inherently multi-objective optimisation (MOO) problem. With the advent of machine learning and optimisation methods, the field of multi-objective compound design has...
Current opinion in structural biology
Feb 9, 2023
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...