farnoosh27 / acetylcholinesterase-ache-bioactivity-predictor

Data Science has been playing a significant role in coming up with novel therapeutic agents in the modern world. In this repository, I will train several machine learning models to predict the bioactivity of the Acetylcholinesterase enzyme!

Bioinformatics-Project-from-Scratch---Drug-Discovery

Data Science has been playing a significant role in coming up with novel therapeutic agents in the modern world. In this repository, I will train several machine learning models to predict the bioactivity of the Acetylcholinesterase enzyme!

Bioactivity Predictor

bioactivity predictors are useful tools for identifying potentially active compounds early in the drug discovery process, which can help accelerate the development of new therapies and reduce the costs associated with traditional experimental approaches.

Acetylcholinesterase (AChE) Bioactivity Predictor

In this project, I am working on following all the tutorials created by Data Professor, Chanin Natasenamat, who is both an Assistant Professor and a part-time YouTuber. I am modifying his notebooks, specifically updating some of the information that was from 2020 to make a new 2023 version.

background

here is some useful information that may be helpful throughout the project:

1. What is the definition of the bioactivity of a molecule? The bioactivity of a molecule refers to its ability to interact with biological systems and produce a specific biological effect. This can include a wide range of effects, such as binding to a receptor, inhibiting or activating an enzyme, altering gene expression, or inducing cell death.

2. what is Acetylcholinesterase? Acetylcholinesterase (AChE) is an enzyme found in the nervous system that breaks down the neurotransmitter acetylcholine (ACh) after it has transmitted a neural impulse. It is primarily responsible for terminating the action of ACh in the synaptic cleft between neurons, allowing for proper signaling between nerve cells.

3. what kind of pathologies are related to AChE? Inhibition of AChE can lead to the accumulation of the neurotransmitter acetylcholine (ACh), which can have various effects depending on the location and extent of inhibition. Inhibition of AChE in the central nervous system (CNS) can lead to increased cholinergic activity and improved cognitive function, and AChE inhibitors are used clinically to treat cognitive disorders such as Alzheimer's disease.

4. What does the bioactivity of AChE determine? The bioactivity of acetylcholinesterase (AChE) determines its effectiveness in breaking down acetylcholine and regulating cholinergic signaling in the nervous system. The bioactivity of AChE can be evaluated in several ways to assess its function and potential implications.

On the other hand, inhibition of AChE can also cause overstimulation of the peripheral nervous system, leading to various symptoms such as muscle weakness, respiratory distress, and cardiovascular collapse. This can be caused by exposure to certain toxins, such as organophosphate and carbamate pesticides, and can also be a feature of certain medical conditions, such as myasthenia gravis.**

notebooks

• Part 1 - Downloading the coronavirus dataset from ChEMBL website.
• Part 2 - Performing Exploratory Data Analysis
• Part 2 - Descriptor calculation
• Part 4 - Model building using Regression Based Algorithm
• Part 5 - Model Comparison using Lazy Predict library