AIMC Topic: Databases, Chemical
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A Deep Learning Approach to Antibiotic Discovery.
Cell
Feb 20, 2020
Due to the rapid emergence of antibiotic-resistant bacteria, there is a growing need to discover new antibiotics. To address this challenge, we trained a deep neural network capable of predicting molecules with antibacterial activity. We performed pr...
The reactome pathway knowledgebase.
Nucleic acids research
Jan 8, 2020
The Reactome Knowledgebase (https://reactome.org) provides molecular details of signal transduction, transport, DNA replication, metabolism and other cellular processes as an ordered network of molecular transformations in a single consistent data mo...
PTML Multi-Label Algorithms: Models, Software, and Applications.
Current topics in medicinal chemistry
Jan 1, 2020
By combining Machine Learning (ML) methods with Perturbation Theory (PT), it is possible to develop predictive models for a variety of response targets. Such combination often known as Perturbation Theory Machine Learning (PTML) modeling comprises a ...
Artificial Intelligence Based Design of Polymers and Metal Composites: A Perspective.
Current topics in medicinal chemistry
Jan 1, 2020
DeepScreening: a deep learning-based screening web server for accelerating drug discovery.
Database : the journal of biological databases and curation
Jan 1, 2019
Deep learning contributes significantly to researches in biological sciences and drug discovery. Previous studies suggested that deep learning techniques have shown superior performance to other machine learning algorithms in virtual screening, which...
CDEK: Clinical Drug Experience Knowledgebase.
Database : the journal of biological databases and curation
Jan 1, 2019
The Clinical Drug Experience Knowledgebase (CDEK) is a database and web platform of active pharmaceutical ingredients with evidence of clinical testing as well as the organizations involved in their research and development. CDEK was curated by disam...
Chemical-protein interaction extraction via contextualized word representations and multihead attention.
Database : the journal of biological databases and curation
Jan 1, 2019
A rich source of chemical-protein interactions (CPIs) is locked in the exponentially growing biomedical literature. Automatic extraction of CPIs is a crucial task in biomedical natural language processing (NLP), which has great benefits for pharmacol...
Machine Learning of Toxicological Big Data Enables Read-Across Structure Activity Relationships (RASAR) Outperforming Animal Test Reproducibility.
Toxicological sciences : an official journal of the Society of Toxicology
Sep 1, 2018
Earlier we created a chemical hazard database via natural language processing of dossiers submitted to the European Chemical Agency with approximately 10 000 chemicals. We identified repeat OECD guideline tests to establish reproducibility of acute o...
The Reactome Pathway Knowledgebase.
Nucleic acids research
Jan 4, 2018
The Reactome Knowledgebase (https://reactome.org) provides molecular details of signal transduction, transport, DNA replication, metabolism, and other cellular processes as an ordered network of molecular transformations-an extended version of a clas...
Extracting chemical-protein relations with ensembles of SVM and deep learning models.
Database : the journal of biological databases and curation
Jan 1, 2018
Mining relations between chemicals and proteins from the biomedical literature is an increasingly important task. The CHEMPROT track at BioCreative VI aims to promote the development and evaluation of systems that can automatically detect the chemica...
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