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Big data and artificial intelligence discover novel drugs targeting proteins without 3D structure and overcome the undruggable targets.

ABSTRACT: The discovery of targeted drugs heavily relies on three-dimensional (3D) structures of target proteins. When the 3D structure of a protein target is unknown, it is very difficult to design its corresponding targeted drugs. Although the 3D structures of some proteins (the so-called undruggable targets) are known, their targeted drugs are still absent. As increasing crystal/cryogenic electron microscopy structures are deposited in Protein Data Bank, it is much more possible to discover the targeted drugs. Moreover, it is also highly probable to turn previous undruggable targets into druggable ones when we identify their hidden allosteric sites. In this review, we focus on the currently available advanced methods for the discovery of novel compounds targeting proteins without 3D structure and how to turn undruggable targets into druggable ones.

SUBMITTER: He H

PROVIDER: S-EPMC7804061 | biostudies-literature | 2020 Dec

REPOSITORIES: biostudies-literature

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Big data and artificial intelligence discover novel drugs targeting proteins without 3D structure and overcome the undruggable targets.

He Huiqin H Liu Benquan B Luo Hongyi H Zhang Tingting T Jiang Jingwei J

Stroke and vascular neurology 20200329 4

The discovery of targeted drugs heavily relies on three-dimensional (3D) structures of target proteins. When the 3D structure of a protein target is unknown, it is very difficult to design its corresponding targeted drugs. Although the 3D structures of some proteins (the so-called undruggable targets) are known, their targeted drugs are still absent. As increasing crystal/cryogenic electron microscopy structures are deposited in Protein Data Bank, it is much more possible to discover the targete ...[more]

PMID: 33376199

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Project description:Debilitating hearing loss (HL) affects ~6% of the human population. Only 20% of the people in need of a hearing assistive device will eventually seek and acquire one. The number of people that are satisfied with their Hearing Aids (HAids) and continue using them in the long term is even lower. Understanding the personal, behavioral, environmental, or other factors that correlate with the optimal HAid fitting and with users' experience of HAids is a significant step in improving patient satisfaction and quality of life, while reducing societal and financial burden. In SMART BEAR we are addressing this need by making use of the capacity of modern HAids to provide dynamic logging of their operation and by combining this information with a big amount of information about the medical, environmental, and social context of each HAid user. We are studying hearing rehabilitation through a 12-month continuous monitoring of HL patients, collecting data, such as participants' demographics, audiometric and medical data, their cognitive and mental status, their habits, and preferences, through a set of medical devices and wearables, as well as through face-to-face and remote clinical assessments and fitting/fine-tuning sessions. Descriptive, AI-based analysis and assessment of the relationships between heterogeneous data and HL-related parameters will help clinical researchers to better understand the overall health profiles of HL patients, and to identify patterns or relations that may be proven essential for future clinical trials. In addition, the future state and behavioral (e.g., HAids Satisfiability and HAids usage) of the patients will be predicted with time-dependent machine learning models to assist the clinical researchers to decide on the nature of the interventions. Explainable Artificial Intelligence (XAI) techniques will be leveraged to better understand the factors that play a significant role in the success of a hearing rehabilitation program, constructing patient profiles. This paper is a conceptual one aiming to describe the upcoming data collection process and proposed framework for providing a comprehensive profile for patients with HL in the context of EU-funded SMART BEAR project. Such patient profiles can be invaluable in HL treatment as they can help to identify the characteristics making patients more prone to drop out and stop using their HAids, using their HAids sufficiently long during the day, and being more satisfied by their HAids experience. They can also help decrease the number of needed remote sessions with their Audiologist for counseling, and/or HAids fine tuning, or the number of manual changes of HAids program (as indication of poor sound quality and bad adaptation of HAids configuration to patients' real needs and daily challenges), leading to reduced healthcare cost.

Dataset Information

Big data and artificial intelligence discover novel drugs targeting proteins without 3D structure and overcome the undruggable targets.

Publications

Big data and artificial intelligence discover novel drugs targeting proteins without 3D structure and overcome the undruggable targets.

Similar Datasets

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