AIMC Topic: Databases, Chemical
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Chemical-gene relation extraction using recursive neural network.
Database : the journal of biological databases and curation
Jan 1, 2018
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
Jan 1, 2018
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...
The drug-maker's guide to the galaxy.
Nature
Sep 26, 2017
Identification of human flap endonuclease 1 (FEN1) inhibitors using a machine learning based consensus virtual screening.
Molecular bioSystems
Jul 25, 2017
Human Flap endonuclease1 (FEN1) is an enzyme that is indispensable for DNA replication and repair processes and inhibition of its Flap cleavage activity results in increased cellular sensitivity to DNA damaging agents (cisplatin, temozolomide, MMS, e...
Machine learning-, rule- and pharmacophore-based classification on the inhibition of P-glycoprotein and NorA.
SAR and QSAR in environmental research
Sep 1, 2016
The efflux pumps P-glycoprotein (P-gp) in humans and NorA in Staphylococcus aureus are of great interest for medicinal chemists because of their important roles in multidrug resistance (MDR). The high polyspecificity as well as the unavailability of ...
Fast metabolite identification with Input Output Kernel Regression.
Bioinformatics (Oxford, England)
Jun 15, 2016
MOTIVATION: An important problematic of metabolomics is to identify metabolites using tandem mass spectrometry data. Machine learning methods have been proposed recently to solve this problem by predicting molecular fingerprint vectors and matching t...
A lazy learning-based QSAR classification study for screening potential histone deacetylase 8 (HDAC8) inhibitors.
SAR and QSAR in environmental research
Jan 1, 2015
Histone deacetylases 8 (HDAC8) is an enzyme repressing the transcription of various genes including tumour suppressor gene and has already become a target of human cancer treatment. In an effort to facilitate the discovery of HDAC8 inhibitors, two qu...
Ligand biological activity predictions using fingerprint-based artificial neural networks (FANN-QSAR).
Methods in molecular biology (Clifton, N.J.)
Jan 1, 2015
This chapter focuses on the fingerprint-based artificial neural networks QSAR (FANN-QSAR) approach to predict biological activities of structurally diverse compounds. Three types of fingerprints, namely ECFP6, FP2, and MACCS, were used as inputs to t...
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