AI-Enhanced Small Molecule Screening

Advancements in computational technology have established Computer-Aided Drug Design (CADD) and AI-Driven Drug Discovery (AIDD) as crucial components of modern drug development. CADD enhances efficiency by simulating compound-target interactions but relies on static updates and lacks transparency. In contrast, AIDD uses advanced AI for flexible, innovative solutions, providing high-throughput screening and dynamic updates that adapt to complex biological scenarios, improving efficiency and reducing costs.

depicts the application of AI and deep generative models in the drug development pipeline. Figure 1. AI and deep generative models in the drug development pipeline.

At Creative Biogene, our platform synergizes AI-enhanced virtual screening with robust experimental validation, offering a seamless pipeline from target analysis to preclinical candidates. Built on a foundation of 15+ million bioactivity data points and advanced neural architectures, we deliver actionable leads with enhanced precision, scalability, and cost-efficiency across diverse therapeutic areas. Clients only need to provide biological information related to the target, and we will identify the most potent active compounds to lay the foundation for further biological activity evaluation. Our services include:

Target research and analysis.
Efficient AI model construction, integrating deep learning and generative models.
Preparation and optimization of small molecule compound libraries.
Molecular docking screening, pharmacophore modeling, and screening to ensure synthesizability and patentability.
AI-assisted manual selection, combined with experimental validation.
Compilation of ideal lead compounds for further experimental validation and optimization.

End-to-End Service Architecture

1. Intelligent Target Profiling & Library Design

We initiate projects with a biological deep-dive, integrating structural insights (e.g., crystallographic data, homology models) or ligand-based SAR. Our hybrid libraries combine:

20M+ Commercial Compounds
150M+ AI-generated molecules with novelty-focused designs
Specialized Collections for covalent inhibitors, CNS targets, or natural product-inspired scaffolds
Proprietary filters enrich libraries for target-specific challenges—blood-brain barrier permeability, resistance mutation resilience, or protein-protein interface targeting.

2. Adaptive AI Screening Cascade

Our models dynamically select optimal strategies:

Structure-Based Screening: This method integrates flexible molecular docking with free energy perturbation (FEP) calculations and molecular dynamics simulations to assess binding stability.
Ligand-Based Approaches: Utilizes 3D pharmacophore mapping and ensemble QSAR models validated against 10,000+ experimental datasets.
A tiered scoring system evaluates candidates through binding affinity prediction, solvation effects, and ADMETox profiling (e.g., CYP inhibition, hERG liability).

3. Wet-Lab Validation & Iterative Optimization

Transitioning AI predictions to experimental validation is our hallmark:

Compound Sourcing: Global procurement network with synthesis feasibility reports and IP clearance checks.
Biological Assays: Partnered CROs perform IC50 determination, cytotoxicity screening, and structural biology studies.
Closed-Loop Learning: Experimental results refine AI models in real-time—enhancing hit rates by 20% in subsequent campaigns.

Client-Centric Value Propositions

Compliance & Scalability

Data Security: AES-256 encrypted workflows in ISO 27001-certified environments.
Regulatory Alignment: Protocols adhere to FDA/EMA guidelines for preclinical data integrity.
Flexible Engagement: From standard packages to enterprise-scale collaborations.

From Silicon to Bench: Your Discovery Accelerated

Contact us to accelerate your drug discovery with our AI-driven platform. With 24/7 project oversight and real-time updates via a secure portal, we ensure seamless collaboration and progress. Reach out today to transform your discovery process and reduce timelines while maximizing cost efficiency.

* For research use only. Not intended for any clinical use.

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