J 2023

Machine Learning-Guided Protein Engineering

KOUBA, Petr; Pavel KOHOUT; Faraneh HADDADI; Anton BUSHUIEV; Raman SAMUSEVICH et al.

Basic information

Original name

Machine Learning-Guided Protein Engineering

Authors

KOUBA, Petr; Pavel KOHOUT; Faraneh HADDADI; Anton BUSHUIEV; Raman SAMUSEVICH; Jiri SEDLAR; Jiří DAMBORSKÝ; Tomáš PLUSKAL; Josef SIVIC and Stanislav MAZURENKO

Edition

ACS Catalysis, Washington, D.C. American Chemical Society, 2023, 2155-5435

Other information

Language

English

Type of outcome

Article in a journal

Country of publisher

United States of America

Confidentiality degree

is not subject to a state or trade secret

References:

URL

Marked to be transferred to RIV

No

Organization

Přírodovědecká fakulta – Repository – Repository

DOI

https://doi.org/10.1021/acscatal.3c02743

UT WoS

001098449000001

EID Scopus

2-s2.0-85177214801

Keywords in English

activity; artificial intelligence; biocatalysis; deep learning; protein design

Links

EF17_043/0009632, research and development project. LM2023055, research and development project. LM2023069, research and development project. LX22NPO5102, research and development project. 857560, interní kód Repo.
Changed: 6/4/2024 04:07, RNDr. Daniel Jakubík

Abstract

In the original language

Recent progress in engineering highly promising biocatalysts has increasingly involved machine learning methods. These methods leverage existing experimental and simulation data to aid in the discovery and annotation of promising enzymes, as well as in suggesting beneficial mutations for improving known targets. The field of machine learning for protein engineering is gathering steam, driven by recent success stories and notable progress in other areas. It already encompasses ambitious tasks such as understanding and predicting protein structure and function, catalytic efficiency, enantioselectivity, protein dynamics, stability, solubility, aggregation, and more. Nonetheless, the field is still evolving, with many challenges to overcome and questions to address. In this Perspective, we provide an overview of ongoing trends in this domain, highlight recent case studies, and examine the current limitations of machine learning-based methods. We emphasize the crucial importance of thorough experimental validation of emerging models before their use for rational protein design. We present our opinions on the fundamental problems and outline the potential directions for future research.
Displayed: 27/4/2026 16:25