serviceDrug Discovery Support

We provide solutions for drug discovery based on AI and big data technologies, as well as, contract calculations and in silico strategy consulting services.

INTAGE Healthcare absorbed Kyoto Constella Technologies in 2019 enabling it to provide drug discovery support services.

AI Drug Discovery Platform Deep Quartet


The AI drug discovery platform Deep Quartet uses Deep Reinforcement Learning technology to generate novel compound structures. It is a practical AI approach in molecular design combined with pharmacophore modeling and machine learning techniques.

In Silico Drug Discovery Support Service


The ACISS (Affinity-Constella in silico Support) service is a contract research and analysis service provided by Intage Healthcare, Inc. in collaboration with partner companies for the purpose of supporting computational science in the pharmaceutical and other related industries (agrochemicals, cosmetics, food, etc.). We provide total R&D support with excellent cost-effectiveness, including various in silico screening, optimization via simulation and generation of new compound structures by de novo design.

CzeekS: Rapid compound screening system based on CGBVS


The CGBVS (Chemical Genomics-Based VirtualScreening) method, which was developed at Kyoto University, is a method for predicting new active compounds by machine learning of large-scale binding patterns extracted from the interaction information (chemical genomics information) between proteins (biological space) and compounds (chemical space). By using "CzeekS", a rapid compound screening system that implements the CGBVS method, pharmaceutical companies and research institutes can effectively utilize their own accumulated experimental data to build their own prediction models. The CzeekS system enables creation of predictive models using machine learning, perform rapid and accurate in silico screening of drug candidates, target profiling, and scoring of de novo designed compounds.

De novo Compound design system equipped with optimization algorithm


CzeekD is a de novo design technology that assists medicinal chemists. We design compound structures by combining fragment-based compound generation using RECAP (Retrosynthetic Combinatorial Analysis Procedure), scoring by CGBVS, and compound optimization techniques such as GA (Genetic Algorithms) and PSO (Particle Swarm Optimization). It is possible to design new compounds and perform side chain transformations starting from the initial structure (core structure). The de novo design technology is the result of a joint research with Kyoto University, and has been patented. (Patent No. 5946045号)

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Compound structure generator


ReCGen is a software that provides a novel structure generation technique using ECFP fragments. Compared to the RECAP method, it is possible to generate novel compound structures, precise structural changes, and generate structures around a reference compound. The generated compound structures are then screened for potential activity using various screening methods.

In Silico Strategy Consulting Services

We provide consulting services on in silico drug discovery strategies tailored to the project requirements, including the introduction of technologies related to in silico drug discovery and the application of in silico technologies to drug discovery projects. Our domestic and international technical network can provide the best solution for you. Please contact us for details.

In silico Drug Discovery - Technology Blog

Blog regarding research papers, software tools, and programming related to in silico drug discovery.


Inquiries about any of the above services can be done through the link below.

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