ACISS: In Silico Drug Discovery Support Service
Affinity-Constella In Silico Support
The ACISS (Affinity-Constella In Silico Support) service is a contract research and analysis service jointly provided by Affinity Science, Inc. Ltd., Institute for Theoretical Medicine, Inc. and INTAGE Healthcare, Inc. with the aim of supporting computational science with regard to drug discovery and other related fields. We provide total support for drug discovery research with excellent cost-effectiveness, including in silico screening, validation by simulation, maintenance of compound databases, and introduction of optimal software systems.
Core Technologies
CGBVS (Chemical Genomics-Based Virtual Screening): Compound-Protein Interaction Machine Learning Method
PBVS (Pharmacophore-Based Virtual Screening): Pharmacophore-based Method
SBVS (Structure-Based Virtual Screening): Docking simulation method
LBVS (Ligand-Based Virtual Screening): Similarity search
CGBVS (Compound-protein interaction machine learning method)
CGBVS is a unique computational method that predicts the interaction of unknown protein-ligand pairs through machine learning of known interaction information. In addition to compound discovery, it can also be applied to target prediction calculations and compound design.
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PBVS (Pharmacophore-based Method)
The pharmacophore model, which represents the functional group properties of active compounds in three-dimensional coordinates, is constructed and utilized to search for new compounds. The pharmacophore model can be constructed by either fast and accurate conformation analysis of known active compounds (ligand-based) or by using the active conformation of the ligand-target complex (structure-based).
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SBVS (Docking Simulation Method)
We search for compounds that bind to the active pocket by performing simulations using a three-dimensional structure of the target protein.
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LBVS (Similarity Search)
Search for compounds similar to known active compounds based on molecular structure and physical properties.
Conditions required for each calculation method and the characteristics of the results
Method | Required data and conditions | Characteristics of expected results |
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CGBVS: Interaction machine learning method |
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PBVS: Pharmacophore-based Method |
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SBVS: Docking simulation method |
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LBVS: Similarity search method |
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Comparison of features
Feature | CGBVS | PBVS | SBVS | LBVS |
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3d protein structure | Not required | Can be used when available | Required | Not required |
Information about known ligands | Required to a certain degree | Required | Required to a certain degree | Required |
Information regarding ligands of neighboring proteins (protein family) | Required to a certain degree | Not required | Not required | Not required |
Prediction accuracy | ◎ | ◯ | △ | ◎ |
Ability to search for novel structures | ◎ | ◯ | ◎ | △ |
Speed and cost | ◎ | ◯ | △ | ◎ |
Applicability to compound optimization | ◯ | ◯ | ◎ | △ |
Applicability to target prediction | ◯ | ◯ | × | ◯ |
(This is a summary of the general characteristics of each method. It may vary depending on the requirements of the study, so please contact us for details.)
Regarding available compound libraries for screening
Possible target compound libraries for screening include the following.
- Compound libraries owned by the client company (tens to hundreds of thousands of compounds)
- Commercially available compound libraries (Namiki Shoji Co., Ltd., Kishida Chemical Co., Ltd., etc.)
(Example of a Namiki Shoji compound libraries)
→ In-stock library (5 million compounds)
→ 3 major suppliers (2 million compounds)
→ Suppliers with short delivery times (more than 2.5 million compounds) - approx 1-1.5 months
→ Virtual library (4 million compounds) with synthetic accessibility >85%
Others
INTAGE Healthcare’s Scope of Service
-
Marketing Research
From OTC products to ethical drugs and medical devices, we provide complete coverage of the healthcare market
- OTC Market Research
- Ethical Pharmaceutical Market Research
- Medical Device Research
- Quick Survey
- Global Research Service
-
Data Science Services
We contribute to the restructuring of a sustainable medical insurance system and the realization of optimal healthcare through various services based on data valuation concept.
- Health Economics and Outcomes Research (HEOR)
- DB Research
- Signal Management Service (Adverse Events Information Data Service)
- Drug Discovery Support
- Human Factors Engineering/Usability Engineering (HFE/UE)
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CRO Services
We support customers to solve their issues with abundant achievements, knowledge, and advanced nature in the CRO business.
- Clinical Development Support Services
- PMS Support Services
- Monitoring
- Patient Registration
- EDC-enabled Data Management
- Biostatistics
- Medical Writing
- Auditing/Self-inspection
- Pharmacovigilance (GVP)
- DB Survey
- EDC Services
- ADDIN Series
- ePRO (Patient Reported Outcomes System)