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AI for Drug Discovery

Bioisosteres, Folding, and Docking

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Trusted Lab Informatics Software by
100's of Top Organizations

Computer Aided Design

Discover Compounds

Rapidly search 9 million structures, representative of 10 billion virtual structures from ChEMBL, SureChEMBL, Enamine, and CDD Public for similar structures in CDD's secure environment. Similarity search results can be grouped by scaffold and pushed with one click to Visualization.
Synthesizable Molecules

With its focus on public structures, CDD Vault's AI solutions have a bias towards synthesizable molecules.
Bioisosteric Suggestions

CDD Vault's innovative solution to enhance potency and improve pharmacokinetics. Iteratively improve your molecule design and streamline the development of new therapies using our advanced bioisosteric suggestion algorithm.
Patent Busting

CDD Vault's instance of SureChEMBL allows you to search a comprehensive database of chemical compounds exemplified in patents to evaluate the novelty of your structure.
Folding

Sequences in CDD Vault can automatically generate structures using Nobel prize winning AlphaFold2, ESM, and Boltz-2.
Docking

Dock molecules with Boltz-2 against 3D protein structures (PDB, FASTA, CIF).

Rapidly search 9 million structures, representative of 10 billion virtual structures from ChEMBL, SureChEMBL, Enamine, and CDD Public for similar structures in CDD's secure environment. Similarity search results can be grouped by scaffold and pushed with one click to Visualization.

AI Drug Discovery

With its focus on public structures, CDD Vault's AI solutions have a bias towards synthesizable molecules.

Deep learning with scientific data visualization

CDD Vault's innovative solution to enhance potency and improve pharmacokinetics. Iteratively improve your molecule design and streamline the development of new therapies using our advanced bioisosteric suggestion algorithm.

AI for Drug Discovery

CDD Vault's instance of SureChEMBL allows you to search a comprehensive database of chemical compounds exemplified in patents to evaluate the novelty of your structure.

AI Drug Discovery software

Sequences in CDD Vault can automatically generate structures using Nobel prize winning AlphaFold2, ESM, and Boltz-2.

AI+ Folding cropped.v2

Dock molecules with Boltz-2 against 3D protein structures (PDB, FASTA, CIF).

AI+ Docking Movie

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For Biologists
For Chemists
For Modified Bioconjugates

Deep learning with scientific data visualization

Key Capabilities

Bioisosteric Suggestions: Generate ideas around your lead compounds, filter results, register them, and explore in Visualization.
Chemical Intelligence: Avoids Michael Acceptors, PAINS, and violations of Baldwin's Rules.
Docking: Provide a 3D protein structure file and run Boltz-2 to generate ligand docking sites.
Folding: Run directly in CDD Vault's secure environment to generate predictive structures from amino acid sequences.
Fast Searching: Learn more about your compounds and privately explore the IP patent space within ChEMBL, SureChEMBL, Enamine, and CDD Public.
Organize: AlphaFold2 and Boltz-2 predictions alongside experimental results.

AI Drug Discovery FAQs: Unveiling the Future

The world of AI-powered drug discovery brings up many questions. Here, we've compiled some of the most frequently asked questions to shed light on how this revolutionary technology is shaping the future of pharmaceutical research.

Is there a policy in place that restricts the use of unapproved AI systems?

Yes, CDD has an existing policy to restrict the use of unapproved systems, which does apply to AI.

What security protocols are followed for model training and deployment?

Your data is your data. Infrastructure resources related to AI deployments are subject to the same security controls as any other deployment.

What is AI Drug Discovery, and How Does it Differ from Traditional Methods?

AI drug discovery involves using artificial intelligence technologies, including machine learning and deep learning, to accelerate and enhance the drug discovery process.

How Can AI Improve the Efficiency of Drug Discovery?

AI improves the efficiency of drug discovery by processing and analyzing data at an unprecedented speed, significantly reducing the time required for data analysis and hypothesis testing. It also increases the precision of predictions regarding compound behaviors and interactions, thereby minimizing the need for extensive physical experimentation.

What is the importance of clean and curated data for AI applications?

Clean and curated data is essential for AI because it ensures accuracy, reliability, and high model performance. It helps reduce biases, save time and resources, and support scalability. Proper data management ensures compliance with regulations and enhances security. High-quality data improves model interpretability, reduces errors, and builds trust with users. In customer-facing applications, it leads to better user experiences and higher satisfaction. Ultimately, clean data is fundamental to developing effective, trustworthy, and efficient AI systems.

Embrace Innovation with Deep Learning

CDD Vault's AI module is rooted in your experimental data. The generative bioisosteres are based on your molecules or new ones drawn - either way they are synthesizable with alerts for potential issues. Similarly when suggesting analogs the similarity to molecules that can be bought off the shelf or are prior art (i.e. patentable) are shown along with their deep similarity to the parent compound. When predictions are made, methods are described for the latest model of Boltz-2 or conventional regression or classification models.

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Every couple of times I log into CDD Vault I find new features which are either things we asked for or that address our needs. It shows CDD takes customer feedback seriously.

DANIEL FACTOR, Ph.D.

Associate Director Pharmacology, Convelo Therapeutics

Additional Resources

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