AIDDT

WHITEPAPER

2019 EDTION
AIDDT White Paper
OVERVIEW

INTRODUCTION

AIDDT (Artificial Intelligence based Drug Design Toolkit) is a novel technique to analyze drug candidates
and increase the effectiveness of the In-Silico drug design pipeline. We train powerful deep learning
models on a large amount of molecular information and biological activity. These models are then used
for generating a digital fingerprint for each drug candidates. Uncompressed (raw) fingerprints can be
used as a further input to other machine learning models as preprocessed training data.

We then use a series of state-of-the-art techniques to compress the fingerprints to two- or three-
dimensional coordinates for visualization. Drug candidates can then be analyzed on a scatterplot for
cluster analysis and/or to determine proximity to nearby drugs for repurposing.

KEY ADVANTAGES

There are numerous AI based solutions for In Silico drug designing in the market which have widely
varying methodologies for determining bioactivity for potential drug candidates. It would greatly
increase efficiency and decrease the complexity the initial screening phase if a fingerprinting
methodology were to be adapted as a preprocessing tool as well as visualization for data analytics.

Our methodology is composed of multiple machine learning subsystems which capture key elements
from the input data. The input format is simplified in order to make fingerprinting as hassle free and
error resistant as possible. The key data required in the input are SMILES strings for drug candidates in
a tabular format. Extra information such as names or IDs may be provided but as such are peripheral to
the purpose of digital fingerprinting.

After the fingerprinting process is complete the compressed coordinates are attached to the input table
and sent back as a downloadable. As of now, CSV and excel files are supported inputs.
HOW IT WORKS

Intuitive AI coupled with a modular approach

• AIDDT is composed of multiple AI systems which work with each other to analyze a set of
molecules and determine how close they are to each other with respect to drug activity.

• This allows us to design a computerized fingerprint for each molecule, which can be used for a
number of purposes.

• We can determine similarity between 2 molecules or plot a large number of molecules in a two-
or three-dimensional space to perform In Silico analysis.

Optimized computations for speed and low latency

Our product is designed for speed and accuracy and leverages state of the art algorithms for self-
optimizing performance on any deployment server. This reduces the latency and timing issues often
encountered in similar scientific computing products.

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Works well with third party data analysis tools as well as custom solutions

AIDDT visualizations can be performed in multiple systems and frameworks thanks to a robust API. We
have successfully tested AIDDT with multiple data analysis frameworks which include customized web-
apps to off the shelf solutions like Tableau.

Examples of Tableau visualization and other custom web integrations.