AIMC Topic: Databases, Chemical

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Bionoi: A Voronoi Diagram-Based Representation of Ligand-Binding Sites in Proteins for Machine Learning Applications.

Methods in molecular biology (Clifton, N.J.)
Bionoi is a new software to generate Voronoi representations of ligand-binding sites in proteins for machine learning applications. Unlike many other deep learning models in biomedicine, Bionoi utilizes off-the-shelf convolutional neural network arch...

A Machine Learning Approach for the Automated Interpretation of Plasma Amino Acid Profiles.

Clinical chemistry
BACKGROUND: Plasma amino acid (PAA) profiles are used in routine clinical practice for the diagnosis and monitoring of inherited disorders of amino acid metabolism, organic acidemias, and urea cycle defects. Interpretation of PAA profiles is complex ...

A Deep Learning Approach to Antibiotic Discovery.

Cell
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
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
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...