AIMC Topic: Molecular Docking Simulation

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Autophagy and Apoptosis Specific Knowledgebases-guided Systems Pharmacology Drug Research.

Current cancer drug targets
BACKGROUND: Autophagy and apoptosis are the basic physiological processes in cells that clean up aged and mutant cellular components or even the entire cells. Both autophagy and apoptosis are disrupted in most major diseases such as cancer and neurol...

Approaching Pharmacological Space: Events and Components.

Methods in molecular biology (Clifton, N.J.)
With a view to introducing the concept of pharmacological space and its potential applications in investigating and predicting the toxic mechanisms of xenobiotics, this opening chapter describes the logical relations between conformational behavior, ...

Numerical Models and In Vitro Assays to Study Odorant Receptors.

Methods in molecular biology (Clifton, N.J.)
Unraveling the sense of smell relies on understanding how odorant receptors recognize odorant molecules. Given the vastness of the odorant chemical space and the complexity of the odorant receptor space, computational methods are in line to propose r...

Survey of Computational Approaches for Prediction of DNA-Binding Residues on Protein Surfaces.

Methods in molecular biology (Clifton, N.J.)
The increasing number of protein structures with uncharacterized function necessitates the development of in silico prediction methods for functional annotations on proteins. In this chapter, different kinds of computational approaches are briefly in...

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...

Fruit Wines Inhibitory Activity Against α-Glucosidase.

Current pharmaceutical biotechnology
BACKGROUND: Fruit wines are well known for their profound health-promoting properties including both enzyme activations and inhibitions. They may act preventive in regard to diabetes melitus and other chronic diseases.

Optimized Virtual Screening Workflow: Towards Target-Based Polynomial Scoring Functions for HIV-1 Protease.

Combinatorial chemistry & high throughput screening
BACKGROUND: One key step in the development of inhibitors for an enzyme is the application of computational methodologies to predict protein-ligand interactions. The abundance of structural and ligand-binding information for HIV-1 protease opens up t...

Some Remarks on Prediction of Drug-Target Interaction with Network Models.

Current topics in medicinal chemistry
System-level understanding of the relationships between drugs and targets is very important for enhancing drug research, especially for drug function repositioning. The experimental methods used to determine drug-target interactions are usually time-...

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...