DeepChem

<img src="https://i.imgur.com/Rhnap7P.png" width="400">

Using Deep Learning to predict properties of Chemicals from their 3D structures. This is one of the projects in KWoC 2017!

Discussion:

<a href="https://m.me/join/AbbMaCuVFgHPNAhQ"><img src="https://i.imgur.com/vL7hwgf.png" height="50"></a>

Registered Research Project :

<!--- ## About DeepChem This is an exploratory personal research project in the Department of Chemical Engineering, IIT Kharagpur. [Working report](https://drive.google.com/open?id=1mxxSkFWa3xcFPXJB3WE8U7Q6wdRsVd_f). The work that I have done till now, // however, uses a very small dataset. The dataset needs to be rebuilt completely, which is where I require help from the opensource community. Yay [KWoC 2017!](http://kwoc.kossiitkgp.in) --->

Objective:

To Predict a difficult to obtain property of a compound using only the 3D structure. The property that I have selected for the initial proof-of-concept is Solubility.

Methodology:

The first phase of the project will consist of data collection. For this, we will be generating a huge database of 3D structures vs Solubility.

For this purpose, there is a Handbook of solubility which the student will be using to obtain the solubility. The 3D structure will be parsed from SDF files, which can be obtained from NIST: Benzene SDF

The second phase of the project will be to try and use the 3D structure to predict the solubility. For this, I aim to apply Vector Models to convert the 3D SDF to a high dimensional vector, and then build a Deep Neural Network to predict the solubility.

© 2017 Avijit Ghosh for the Department of Chemical Engineering, IIT Kharagpur.