Scientific Engines

Scientific Engines

Powerful computational engines integrated into Bioshift for molecular modeling, simulations, and data analysis across multiple scientific domains.

Engine Capabilities

Discover the computational power behind Bioshift's scientific engines

Integrated Scientific Engines

All major computational chemistry tools integrated into a single platform

GPU Acceleration

CUDA-accelerated calculations for faster molecular docking and simulations

Workflow Integration

Seamless data flow between different scientific engines and tools

Advanced Visualization

Interactive 3D molecular viewers and comprehensive result analysis

Molecular Docking

AutoDock Vina and Vina GPU integration for drug discovery and virtual screening

Key Features:

  • AutoDock Vina CPU and GPU acceleration
  • Receptor and ligand preparation
  • Grid search and parameter optimization
  • Docking results analysis and visualization
  • High-throughput screening workflows
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Molecular Dynamics

GROMACS simulation workflows for protein dynamics and trajectory analysis

Key Features:

  • Full GROMACS molecular dynamics suite
  • Protein structure preparation (pdb2gmx)
  • Energy minimization protocols
  • NVT/NPT equilibration
  • Production MD runs and analysis
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Cheminformatics

RDKit and OpenBabel molecular processing and structure manipulation

Key Features:

  • Molecular structure minimization
  • 3D conformer generation (ETKDG)
  • 2D structure drawing and analysis
  • Format conversion between molecular types
  • Molecular descriptor calculations
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Machine Learning

Scikit-learn integration with 8+ ML algorithms for data analysis

Key Features:

  • 8+ machine learning algorithms
  • Train-test split and cross-validation
  • Model evaluation and statistical metrics
  • Clustering (K-means, Agglomerative)
  • Principal component analysis (PCA)
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ADMET Prediction

Drug property prediction with ADMETLAB, ProTox-III, and Molsoft

Key Features:

  • ADMETLAB 3.0 property prediction
  • ProTox-III toxicity assessment
  • Molsoft drug-likeness evaluation
  • Rule-of-Five compliance checking
  • Multi-parameter optimization
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