INTENDD® proposes 200 candidate compounds in 4 months for wet screening
INTENDD® is our proprietary in silico drug design strategy that enables us to screen around 10 million chemical compounds (commercial libraries and PPI-oriented in-house compounds).
Screening by INTENDD® is comprised of 2 steps:
1) Identification of binding pockets for small molecule (1 month)
2) Molecular design based on “binding mechanism” by SBSG® (Structure-Based Scaffold Generation) method (3 months).
Variety of unique scaffolds
INTENDD® can uniquely isolate compounds with high entropy
What’s unique about INTENDD® is that it focuses on the structural features of the target binding site to screen the compounds. This molecular design strategy of INTENDD® gives a different result from prevailing MD (molecular dynamics)-based docking methods, and ensures the identification of multiple compounds with different unique scaffolds based on binding mechanism. Such compounds tend to have relatively high entropy contribution in the total binding energy, which will contribute to providing distinctive original compounds and diversifying your hit pool.
Accurate prediction in nanomolar range
INTENDD® can propose highly active compounds by accurately predicting the total binding energy including entropy.
INTENDD® considers the contribution of entropy for a binding process. This means that promising hit compounds with large entropic contribution to total binding energy can be enriched in highly ranked compounds. Therefore, INTENDD® can provide hit compounds with higher activities in nanomolar ranges for PPI targets
~20% hit rate
Evolved INTENDD® achieved high hit discovery rate even for extremely challenging targets
Our recent attempt showed a remarkably high hit rate (~20% in the primary screening and ~50 % in the secondary screening) with a wide variety of scaffolds. With precise 3D structural information (co-crystal structure of interacting proteins in good resolution) and a wise molecular design strategy, INTENDD® can always produce “high quality” hits (highly active hit compounds having unique scaffolds with higher hit rates).
Alternatives can cooperate
With INTENDD®, the process of in silico drug discovery can further be facilitated
INTENDD® is a versatile platform providing an option to cooperate with other in silico methods, and we can propose solutions that are best fit in your situations. Different filters can be employed to screen compounds; for example, INTENDD® provides a filter focusing on binding mechanism, while docking methods focus on MD-based energy calculation. Application of different filters will create synergistic effects, and we can achieve better results even for a once intractable target.
AI x INTENDD® – prediction of activity and beyond –
Small molecules (PPI modulators) designed by AI-guided INTENDD® will not require further activity optimization
In 2016, we have initiated the development of AI-based drug discovery program that integrates INTENDD® and deep learning in collaboration with AI Squared, Inc. We are working towards changing the existing paradigm of drug discovery by achieving accurate activity prediction using the highest-precision AI. Our ultimate goal is to realize the development of small molecule drugs with our AI technology that does not require chemical libraries.