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PTML Multi-Label Algorithms: Models, Software, and Applications.

Current topics in medicinal chemistry
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 ...

DeepScreening: a deep learning-based screening web server for accelerating drug discovery.

Database : the journal of biological databases and curation
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
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
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
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
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
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...

Chemical-gene relation extraction using recursive neural network.

Database : the journal of biological databases and curation
In this article, we describe our system for the CHEMPROT task of the BioCreative VI challenge. Although considerable research on the named entity recognition of genes and drugs has been conducted, there is limited research on extracting relationships...

Network pharmacology-based analysis of Chinese herbal Naodesheng formula for application to Alzheimer's disease.

Chinese journal of natural medicines
Naodesheng (NDS) formula, which consists of Rhizoma Chuanxiong, Lobed Kudzuvine, Carthamus tinctorius, Radix Notoginseng, and Crataegus pinnatifida, is widely applied for the treatment of cardio/cerebrovascular ischemic diseases, ischemic stroke, and...