Artificial intelligence in the prediction of protein–ligand interactions: recent advances and future directions

A Dhakal, C McKay, JJ Tanner… - Briefings in …, 2022 - academic.oup.com
New drug production, from target identification to marketing approval, takes over 12 years
and can cost around $2.6 billion. Furthermore, the COVID-19 pandemic has unveiled the …

Coarse-grained protein models and their applications

S Kmiecik, D Gront, M Kolinski, L Wieteska… - Chemical …, 2016 - ACS Publications
The traditional computational modeling of protein structure, dynamics, and interactions
remains difficult for many protein systems. It is mostly due to the size of protein …

Large language models generate functional protein sequences across diverse families

A Madani, B Krause, ER Greene, S Subramanian… - Nature …, 2023 - nature.com
Deep-learning language models have shown promise in various biotechnological
applications, including protein design and engineering. Here we describe ProGen, a …

ProtGPT2 is a deep unsupervised language model for protein design

N Ferruz, S Schmidt, B Höcker - Nature communications, 2022 - nature.com
Protein design aims to build novel proteins customized for specific purposes, thereby
holding the potential to tackle many environmental and biomedical problems. Recent …

Cryptic and abundant marine viruses at the evolutionary origins of Earth's RNA virome

AA Zayed, JM Wainaina, G Dominguez-Huerta… - Science, 2022 - science.org
Whereas DNA viruses are known to be abundant, diverse, and commonly key ecosystem
players, RNA viruses are insufficiently studied outside disease settings. In this study, we …

Protein remote homology detection and structural alignment using deep learning

T Hamamsy, JT Morton, R Blackwell, D Berenberg… - Nature …, 2024 - nature.com
Exploiting sequence–structure–function relationships in biotechnology requires improved
methods for aligning proteins that have low sequence similarity to previously annotated …

Protein sequence analysis using the MPI bioinformatics toolkit

F Gabler, SZ Nam, S Till, M Mirdita… - Current Protocols in …, 2020 - Wiley Online Library
Abstract The MPI Bioinformatics Toolkit (https://toolkit. tuebingen. mpg. de) provides
interactive access to a wide range of the best‐performing bioinformatics tools and …

Learning the protein language: Evolution, structure, and function

T Bepler, B Berger - Cell systems, 2021 - cell.com
Language models have recently emerged as a powerful machine-learning approach for
distilling information from massive protein sequence databases. From readily available …

Foldseek: fast and accurate protein structure search

M van Kempen, SS Kim, C Tumescheit, M Mirdita… - Biorxiv, 2022 - biorxiv.org
Highly accurate structure prediction methods are generating an avalanche of publicly
available protein structures. Searching through these structures is becoming the main …

HH-suite3 for fast remote homology detection and deep protein annotation

M Steinegger, M Meier, M Mirdita, H Vöhringer… - BMC …, 2019 - Springer
Background HH-suite is a widely used open source software suite for sensitive sequence
similarity searches and protein fold recognition. It is based on pairwise alignment of profile …