De Novo Discovery
How AI helps drug developers in the context of de novo discovery.
Introduction
De novo drug design (DNDD) uses a computational approach to allow researchers to design proprietary chemical entities, compounds, and drug candidates more quickly and economically than other drug design methods. While conventional DNDD methodologies use only the information regarding a biological target and its known active binders, recent advances in de novo discovery are leveraging quantum mechanical calculations as well as machine learning (ML), deep learning (DL), and other related AI-based technologies to explore the broadest chemical spaces possible – utilizing both state of the art computational chemistry methods and vast data troves from available scientific literature and databases. So while standard de novo design methods can be limited by existing knowledge around receptor–ligand interactions, breakthrough deep learning methods combine advancements in computational chemistry and artificial neural networks with reinforcement learning in order to discover novel drug candidates that are virtually “template-free.”
By leveraging computational modeling, virtual screening and AI algorithms, de novo discovery is pushing the boundaries of traditional drug development approaches, potentially revolutionizing the early stages of the drug design and development process. Still, challenges remain.
The VeriSIM Life advantage
VeriSIM Life (VSL)’s AtlasGEN™ Novel Drug Designer, a part of the BIOiSIM® platform, is making it easier to address both the synthetic accessibility of de novo generated compounds and any related black box transparency concerns head on.
Using its groundbreaking Translational Index™️ technology, AtlasGEN™ constrains everything by its translatability, rating compound hits in order to deliver truly feasible de novo molecules. The Translational Index™️ also reveals the underlying computational calculations, aiding regulatory and community acceptance, reducing AI-based skepticism, and ultimately establishing well-balanced profiles for candidate drugs. In this way, Translational Index™ helps avoid the pursuit of dead end candidates, advancing only the most promising drug candidates through R&D to investigational new drug (IND) application.
AtlasGEN™️ Novel Drug Designer and Translational Index™️ technology
Which advance only the most promising novel drug candidates through R&D to investigational new drug (IND) application, offers actionable insights of unprecedented value to the drug development industry.
AltlasGEN™ Novel Drug Designer synergistically marries powerful novel drug design chemistry with biological validation to discover clinically successful novel therapies. It efficiently identifies new molecules based on favorable chemical properties and simultaneously evaluates them for clinical safety and effectiveness based on biology using VeriSIM Life’s groundbreaking Translational Index™ technology.
AtlasGEN™️ Novel Drug Designer benefits
The BIOiSIM® platform features a
robust data lake foundation, integrating:
Vast chemical search space: The ability to generate target engaging compound hits depends largely on the size of the molecular search library. The AtlasGEN search space is supported by more than 1012 compounds.
Super fast discovery: AtlasGEN accurately predicts protein-lygand binding affinity by combining geometric conformer analysis with machine learning based on experimental data X% more efficiently than molecular docking-based approaches.
Pre-validated hits: Iterative ranking of target engaging hits by their Translational Index values reduces the time and cost associated with other computational hit discovery approaches, while compressing the hit-to-lead refinement and optimization process by pre-validating hits for translatability. This unique integration dramatically reduces the number of compounds to evaluate in subsequent experimental research.
1 trillion potential compounds search space for de novo synthesis and structural screening
Physiological data from 7 different animal species, plus humans
Support for genomics data integration
More than 3,000,000 real compounds including proprietary data from multiple partnerships
Proprietary experimental data from scientific literature and other sources
Validation by real-world observed data
Translation-informed De Novo Discovery
Challenge
VeriSIM Life’s partner needed a novel compound ready for synthesis and validation studies in weeks, but conventional drug discovery typically takes from between 5 to 36 months.
Solution
Using its Translational Index™️ technology, the BIOiSIM® platform enabled compound mapping and selection in order to identify the highest potential translatable compounds.
Methods
- De novo synthesizer enabled target screening, structure validation, drug-like properties, viability and synthesizability.
- BIOiSIM® generated novel Tyrosine Kinase inhibitor compounds based on 5 big-brand marketed structures.
- Synthesized compounds were optimized in discovery based on superior bioavailability at lower dosing.
Outcome
In only one month of discovery and pre-validation, VeriSIM Life generated three novel, high-potential candidates, representing a 50% reduction in overall development time. Leveraging the de novo synthesizer also resulted in more streamlined translational research.
“The BIOiSIM platform gave us a novel compound ready for synthesis and validation studies in just weeks versus the months or even years typical of conventional methods.”
Additional VeriSIM Life Case Studies & Content
Bring better drugs to market, faster, with AtlasGEN Novel Drug Designer
Now you can accelerate the discovery of new therapies based on existing compounds with VeriSIM Life’s AtlasGEN Drug Designer computational platform – purpose-built to decode chemistry and biology at scale. With the industry’s most generalistic AI platform, your innovation is no longer limited to experimental constraints.
Contact us today to schedule a demonstration of BIOiSIM’s AtlasGEN technology.
Bring better drugs to market, faster, with BIOiSIM®
Now you can accelerate the discovery of new therapies based on existing compounds with VeriSIM Life’s BIOiSIM® computational platform – purpose-built to decode chemistry and biology at scale. With the industry’s most generalistic AI platform, your innovation is no longer limited to experimental constraints.
Contact us today to schedule a demonstration of BIOiSIM®
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Introducing AtlasGEN™ Novel Drug Designer
AtlasGEN Novel Drug Designer efficiently identifies new molecules based on favorable chemical properties and simultaneously evaluates them for clinical safety and effectiveness based on biology using VeriSIM Life’s groundbreaking Translational Index™ technology.
Iterative ranking of target engaging hits by their Translational Index values reduces the time and cost associated with other computational hit discovery approaches, while compressing the hit-to-lead refinement and optimization process by pre-validating hits for translatability. This unique integration dramatically reduces the number of compounds to evaluate in subsequent experimental research.
The ability to generate target engaging compound hits depends largely on the size of the molecular search library. The AtlasGEN search space is supported by more than 1 trillion compounds. Generative AI and deep learning techniques deliver unprecedented discovery capability.
AtlasGEN accurately predicts protein-lygand binding affinity by combining geometric conformer analysis with machine learning based on experimental data 72% more efficiently than molecular docking-based approaches.
