neuralgap.io

Update: Our Paper on our Multi-Unimodal Model architecture has been published in ISBI!
https://ieeexplore.ieee.org/document/10981182

Bioforager

Assisted Intelligent Drug Design

Early Alpha Coming Soon

Genesys Model Family

Built-In Transparency by Design

Multimodal by Architecture

Native integration of proteins, peptides, small molecules, ligand analogs
MUM framework enables incremental learning across modalities
Self-organizing protein class selection

Efficient by Design

10x less training data than benchmarks
Up to > 20x lower compute budgets
Superior out-of-distribution generalization

Interpretable by Default

Built-in transparency layers
Native hooks for attention mapping, layer archaeology, conformational analysis
Seamless integration with Circe’s confidence cartography

Learn About Genesys

Circe

Agentic Intelligence that Delivers Insight to How AI 'Thinks'

Early Alpha Coming Soon

Implement at Every Part of Your Work Flow

Neuralgap supports custom deep learning builds for Pharma clients.

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Structure Evaluation

Target protein selection & validation
Mutation-aware binding site analysis
Conformational dynamics assessment

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Hit Discovery & Optimization

Binding affinity prediction (sub-1.0 MSE)
Pose generation with uncertainty maps
SAR-guided analog prioritization

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Lead Optimization & Candidate Selection

Structure-based screening with interpretability
Ligand analog testing & ranking
Atomic-level modification assessment
False positive risk navigation

Our Articles

Follow our article series to keep track of the latest advances in AI in bio and cheminformatics

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Biotech

Computational Alchemy III: Diving into Coarse-Grained Molecular Dynamics

Computational Alchemy III: Diving into Coarse-Grained Molecular Dynamics Coarse-grained molecular dynamics (CGMD) has emerged as a powerful tool in the...

Computational Alchemy II: Diving into All Atom Molecular Dynamics

Computational Alchemy II: Diving into All Atom Molecular Dynamics Conventional Molecular Dynamics (cMD), which predominantly considers all atoms, is a...

Computational Alchemy: Leveraging Structure-Based Virtual Screening and ML Scoring

Leveraging Structure-Based Virtual Screening and ML Scoring Computational Alchemy In the relentless pursuit of novel therapeutics, computational methods have become...

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Pioneering Interpretability for AI Drug Discovery.

Bioforager

Assisted Intelligent Drug Design

Genesys Model Family

Built-In Transparency by Design

Circe

Agentic Intelligence that Delivers Insight to How AI 'Thinks'

Implement at Every Part of Your Work Flow

Neuralgap supports custom deep learning builds for Pharma clients.

Our Articles

Follow our article series to keep track of the latest advances in AI in bio and cheminformatics

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