Machine learning in drug discovery

US11581061B2

A high-throughput virtual drug-screening system based on molecular fingerprints and deep learning, which includes a deep-learning model online-modeling subsystem and an online virtual-screening subsystem.

Guangdong Institute of Microbiology (Guangzhou, China)

Xie L, Liu Z, Liu, B, Pan, X, Han M, Xu G

2/14/2023

US2022351053A1

A system and method for feedback-driven automated drug discovery that combines machine learning algorithms with automated research facilities and equipment, comprising automated research equipment configured to perform automated assays of chemical compounds; a data platform comprising drug databases and an analysis engine; a bioactivity and de novo modules operating on the data platform; and a retrosynthesis system operating on the drug discovery platform.

Ro5 (London)

Norvaisas P, Tal R, Jocys Z, Knuff CD, Prat A, Kamuntavicius G, Aty HA, Bastas O, Nonkovic N

11/3/2022

CN115019878A

A drug discovery method based on graph representation and deep learning. The method is applied to drug–target interaction prediction and drug–drug interaction prediction.

Wuhan University of Science & Technology (Wuhan, China)

Lin X, Li ZS, Zhang X

9/6/2022

WO2021183871A1

A hybrid computational system of classical and quantum computing for drug discovery, which may include a computing environment, classical computing aspect, quantum computing aspect, computational workflow and machine learning operation.

HypaHub (Sunnyvale, CA, USA)

Lam HYK, Lau B, Yao L

9/16/2021

WO2022047972A1

A drug discovery method based on relationship extraction and machine learning and computer equipment, comprising the steps of performing relationship extraction by using a preset relationship extraction model to obtain a relationship type of a substance–disease entity pair; generating a quantity vector; and inputting the quantity vector into a preset drug discovery model based on a machine learning technology to obtain an output result of whether the substance can be used as a disease treatment drug or not.

Ping An Technology Co. Ltd. (Shenzhen, China)

Zhang S

12/1/2020

KR20200129367A

A method and a system for machine learning-based new drug candidate discovery, which includes providing a Siamese network model for scoring drug response similarity between a first and second substance by comparing an input pair to gene expression information in a database.

Korea University Research and Business Foundation (Seoul)

Kang JW, Jeon MJ, Park DH, Lee JH, Jeon HS, Ko MY

11/18/2020

US2020098449A1

A remote-controlled automated system for drug testing and screening. Systems and methods for the discovery of new pharmaceuticals according to their toxicity and/or efficacy, where the discovery process is guided by a computer-assisted system and performed into a remote laboratory; additionally, a machine learning algorithm is configured to obtain the results.

Phylumtech S.A. (Sunchales, Argentina)

Simonetta SH, Santa Cruz MJ

3/26/2020

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