AIMC Topic: Drug Discovery

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Applications of Support Vector Machine (SVM) Learning in Cancer Genomics.

Cancer genomics & proteomics
Machine learning with maximization (support) of separating margin (vector), called support vector machine (SVM) learning, is a powerful classification tool that has been used for cancer genomic classification or subtyping. Today, as advancements in h...

The value of prior knowledge in machine learning of complex network systems.

Bioinformatics (Oxford, England)
MOTIVATION: Our overall goal is to develop machine-learning approaches based on genomics and other relevant accessible information for use in predicting how a patient will respond to a given proposed drug or treatment. Given the complexity of this pr...

CAPi: Computational Model for Apicoplast Inhibitors Prediction Against Plasmodium Parasite.

Current computer-aided drug design
BACKGROUND: Discovery of apicoplast as a drug target offers a new direction in the development of novel anti-malarial compounds, especially against the drug-resistant strains. Drugs such as azithromycin were reported to block the apicoplast developme...

Identification of human flap endonuclease 1 (FEN1) inhibitors using a machine learning based consensus virtual screening.

Molecular bioSystems
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 and Molecular Dynamics Based Insights into Mode of Actions of Insulin Degrading Enzyme Modulators.

Combinatorial chemistry & high throughput screening
BACKGROUND: Alzheimer's disease (AD) is one of the most common lethal neurodegenerative disorders having impact on the lives of millions of people worldwide. The disease lacks effective treatment options and the unavailability of the drugs to cure th...

Machine learning-, rule- and pharmacophore-based classification on the inhibition of P-glycoprotein and NorA.

SAR and QSAR in environmental research
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 ...

Tackling the problem of HIV drug resistance.

Postepy biochemii
The virally-encoded HIV-1 protease is an effective target for antiviral drugs, however, treatment for HIV infections is limited by the prevalence of drug resistant viral mutants. In this review, we describe our three-pronged approach to analyze and c...