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1. WO2022009092 - MEDIA, METHODS, AND SYSTEMS FOR PROTEIN DESIGN AND OPTIMIZATION

Publication Number WO/2022/009092
Publication Date 13.01.2022
International Application No. PCT/IB2021/056049
International Filing Date 06.07.2021
IPC
G16B 15/20 2019.1
GPHYSICS
16INFORMATION AND COMMUNICATION TECHNOLOGY SPECIALLY ADAPTED FOR SPECIFIC APPLICATION FIELDS
BBIOINFORMATICS, i.e. INFORMATION AND COMMUNICATION TECHNOLOGY SPECIALLY ADAPTED FOR GENETIC OR PROTEIN-RELATED DATA PROCESSING IN COMPUTATIONAL MOLECULAR BIOLOGY
15ICT specially adapted for analysing two-dimensional or three-dimensional molecular structures, e.g. structural or functional relations or structure alignment
20Protein or domain folding
G16B 15/30 2019.1
GPHYSICS
16INFORMATION AND COMMUNICATION TECHNOLOGY SPECIALLY ADAPTED FOR SPECIFIC APPLICATION FIELDS
BBIOINFORMATICS, i.e. INFORMATION AND COMMUNICATION TECHNOLOGY SPECIALLY ADAPTED FOR GENETIC OR PROTEIN-RELATED DATA PROCESSING IN COMPUTATIONAL MOLECULAR BIOLOGY
15ICT specially adapted for analysing two-dimensional or three-dimensional molecular structures, e.g. structural or functional relations or structure alignment
30Drug targeting using structural data; Docking or binding prediction
G16B 40/20 2019.1
GPHYSICS
16INFORMATION AND COMMUNICATION TECHNOLOGY SPECIALLY ADAPTED FOR SPECIFIC APPLICATION FIELDS
BBIOINFORMATICS, i.e. INFORMATION AND COMMUNICATION TECHNOLOGY SPECIALLY ADAPTED FOR GENETIC OR PROTEIN-RELATED DATA PROCESSING IN COMPUTATIONAL MOLECULAR BIOLOGY
40ICT specially adapted for biostatistics; ICT specially adapted for bioinformatics-related machine learning or data mining, e.g. knowledge discovery or pattern finding
20Supervised data analysis
Applicants
  • BASF SE [DE]/[DE]
Inventors
  • LI, Tong
  • STANDEN, Brian
  • CAGLIC, Dejan
Priority Data
63/048,41406.07.2020US
Publication Language English (en)
Filing Language English (EN)
Designated States
Title
(EN) MEDIA, METHODS, AND SYSTEMS FOR PROTEIN DESIGN AND OPTIMIZATION
(FR) MILIEUX, PROCÉDÉS ET SYSTÈMES PERMETTANT UNE CONCEPTION ET UNE OPTIMISATION DE PROTÉINES
Abstract
(EN) Exemplary embodiments relate to a protein engineering pipeline configured to optimize or improve proteins for specified functions. The problem space of such a task can grow quickly based on the sequence of the protein being optimized and the functions for which the protein is being designed. The solutions described herein allow the problem space to be efficiently searched by applying a combination of a protein design pipeline and an evaluation procedure performed on a quantum computer. As a result, single or multiple amino acid substitutions at a site of interest may be predicted in order to generate optimized protein variants.
(FR) La présente invention se rapporte, dans des modes de réalisation donnés à titre d'exemple, à un pipeline d'ingénierie de protéines configuré pour optimiser ou améliorer des protéines pour des fonctions spécifiées. L'espace de problème d'une telle tâche peut croître rapidement sur la base de la séquence de la protéine qui est optimisée et des fonctions pour lesquelles la protéine est conçue. Les solutions décrites ici permettent de rechercher de manière efficace l'espace de problème en appliquant une combinaison d'un pipeline de conception de protéine et d'une procédure d'évaluation effectuée sur un ordinateur quantique. Il s'ensuit que des substitutions d'acides aminés simples ou multiples au niveau d'un site digne d'intérêt peuvent être prédites afin de générer des variants protéiques optimisés.
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