Advancing Drug Discovery with Deep Learning

Supporting pharmaceutical startups and enterprises with advanced AI and cheminformatics expertise that scales alongside your dynamic research challenges

>50% Savings on GPU Compute

>50% GPU Base Cost Optimization: We help you significantly reduce training expenses compared to traditional OEMs through advanced resource management, including;

  • Precision-optimized Deep Learning model training: Employ state-of-the-art quantization techniques to reduce model size and computational requirements without sacrificing accuracy.
 
  • Accelerated molecular dynamics: Utilize specialized algorithms, hardware optimizations, and parallel computing strategies to speed up simulations while preserving computational accuracy and physical fidelity.
 
  • Intelligent hyperparameter optimization: Utilize advanced Bayesian optimization and multi-fidelity algorithms to efficiently tune models, reducing the number of training runs and GPU hours required.
 
  • Adaptive learning rate schedules: Implement cutting-edge convergence acceleration techniques like cyclical learning rates and layer-wise adaptive rate scaling to achieve faster and more stable model convergence.
 
 

Experience accelerated results and substantial cost savings with our resource-efficient GPU compute processes.

Rapid Prototyping of Deep Learning into Bio/Cheminformatics Workflows

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Target Identification & Validation

  • AI-driven genomics data analysis
  • Natural language processing for literature mining

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Hit Discovery & Optimization

  • AI-powered virtual screening
  • Structure-based virtual screening using deep learning
  • Machine learning for ADMET prediction
  • Molecular dynamics simulations with GPU acceleration

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Lead Optimization & Candidate Selection

  • Quantitative structure-activity relationship (QSAR) modeling using AI
  • AI-driven toxicity prediction and safety assessment

This 3D visualization represents a t-SNE plot of single-cell RNA sequencing data from a complex tissue sample. t-SNE is a powerful dimensionality reduction technique that allows us to visualize high-dimensional data (in this case, gene expression profiles of individual cells) in a lower-dimensional space while preserving local relationships between data points.

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The Free Energy Landscape (FEL) of c-myc/max protein interactions. Four distinct minimal energy basins were discovered using enhanced sampling methods of Molecular Dynamics Simulations

– Gunasinghe et.al, 2023

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