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RDKit Wiki

RDKit is a chemical , biological and pharmacological software of the 21st century which can predict anything in Chemistry , Physics , Biology pr Pharmacological Studies .

This is a single based point to predict anything based on certain input data .

Below we discuss all the parameters and how it can be used . In this wiki , you will find videos and links for this .

MANY DRUG PARAMETERS like membrane permeability , Toxicology , Solubility and n number of parameters can be predicted using RDKit .

A researcher can create several chemical and pharmacological parameters using RDKit .

In this wiki , you get an easy understanding on how to use RDKit in drug discovery at lightning speed of deep networks .

Predicting Molecular solubility : With RDKit

--Molecular Solubility is the checking of weather a molecule is soluble in water or any other solvent . It is usually done in chemistry or biological lab , by taking the molecule and try to dissolve it in say water .

--If the molecule does not dissolve in water , then the water is heated to check if the molecule is soluble in hot water .

-- Process is repeated with adding solvents .

-- However , it is time taking and expensive process .

-- The same can be done in other way by using RDKit and can be checked in few seconds .

--Moreover , in few seconds , solubility of thousands of compounds can be checked .

The concept is Artificial intelligence as used by RDKit .

Click here to calculate molecular solubility

-- Basic Knowledge Required : Python

-- RDKit is basically a python program combined with Artificial Intelligence .

-- With this way , you can predict any xyz property of a molecule using RDKit .

-- If we calculate all the properties of a molecule like Membrane Permeability , Solubility , Toxicity....using RDKit , them we can deploy the best molecules in Wet Lab and success possibility ratio of that molecule to be a good drug is far more .

--One of the codes for checking the molecular solubility has already been developed and available in the above web link .

--You can develop similar codes to check other properties or can use the same code , with different dataset to predict the properties like molecular solubility .....

How to use RDKit ?

RDKit is a (Chemical/biological/bio-informatics/pharmacological/drug discovery/drug development) software that runs on Artificial Intelligence/ Neural Network Program .

The RDKit has been developed using a neural network program called as Chainer .

The Chainer has been developed in a common programming language called as Python .

So , to use RDKit , you need to learn the following things !

First we suggest , you Learn Python . Second we suggest , you learn Chainer . Third , we suggest you learn RDKit and then start using it.

What is python (Learn Python in 3 hours !)

Python is a science , newly evolved , that is extensively used in science fields , in various forms . Click below to see the youtube video on python .

https://www.youtube.com/watch?v=kLZuut1fYzQ

Want to learn python in less than 3 hours and get started , click on the youtube link below !

https://www.youtube.com/watch?v=rfscVS0vtbw