[HTML][HTML] Revolutionizing medicinal chemistry: the application of artificial intelligence (AI) in early drug discovery

R Han, H Yoon, G Kim, H Lee, Y Lee - Pharmaceuticals, 2023 - mdpi.com
Artificial intelligence (AI) has permeated various sectors, including the pharmaceutical
industry and research, where it has been utilized to efficiently identify new chemical entities …

Scientific large language models: A survey on biological & chemical domains

Q Zhang, K Ding, T Lv, X Wang, Q Yin, Y Zhang… - ACM Computing …, 2024 - dl.acm.org
Large Language Models (LLMs) have emerged as a transformative power in enhancing
natural language comprehension, representing a significant stride toward artificial general …

Protst: Multi-modality learning of protein sequences and biomedical texts

M Xu, X Yuan, S Miret, J Tang - International Conference on …, 2023 - proceedings.mlr.press
Current protein language models (PLMs) learn protein representations mainly based on
their sequences, thereby well capturing co-evolutionary information, but they are unable to …

A general model to predict small molecule substrates of enzymes based on machine and deep learning

A Kroll, S Ranjan, MKM Engqvist, MJ Lercher - Nature communications, 2023 - nature.com
For most proteins annotated as enzymes, it is unknown which primary and/or secondary
reactions they catalyze. Experimental characterizations of potential substrates are time …

Protein-metabolite interactomics of carbohydrate metabolism reveal regulation of lactate dehydrogenase

KG Hicks, AA Cluntun, HL Schubert, SR Hackett… - Science, 2023 - science.org
Metabolic networks are interconnected and influence diverse cellular processes. The protein-
metabolite interactions that mediate these networks are frequently low affinity and …

Functional annotation of enzyme-encoding genes using deep learning with transformer layers

GB Kim, JY Kim, JA Lee, CJ Norsigian… - Nature …, 2023 - nature.com
Functional annotation of open reading frames in microbial genomes remains substantially
incomplete. Enzymes constitute the most prevalent functional gene class in microbial …

Turnover number predictions for kinetically uncharacterized enzymes using machine and deep learning

A Kroll, Y Rousset, XP Hu, NA Liebrand… - Nature …, 2023 - nature.com
The turnover number k cat, a measure of enzyme efficiency, is central to understanding
cellular physiology and resource allocation. As experimental k cat estimates are unavailable …

Designing microbial cell factories for the production of chemicals

JS Cho, GB Kim, H Eun, CW Moon, SY Lee - Jacs Au, 2022 - ACS Publications
The sustainable production of chemicals from renewable, nonedible biomass has emerged
as an essential alternative to address pressing environmental issues arising from our heavy …

BacDive in 2022: the knowledge base for standardized bacterial and archaeal data

LC Reimer, J Sardà Carbasse, J Koblitz… - Nucleic Acids …, 2022 - academic.oup.com
Abstract The bacterial metadatabase Bac Dive (https://bacdive. dsmz. de) has developed
into a leading database for standardized prokaryotic data on strain level. With its current …

Reconstruction, simulation and analysis of enzyme-constrained metabolic models using GECKO Toolbox 3.0

Y Chen, J Gustafsson, A Tafur Rangel, M Anton… - Nature protocols, 2024 - nature.com
Genome-scale metabolic models (GEMs) are computational representations that enable
mathematical exploration of metabolic behaviors within cellular and environmental …