Our Drug Discovery Pipeline
A complete computational toolkit for every stage of the drug discovery journey
Target Identification
Identify and validate biological targets using computational methods, protein structure analysis, and literature-driven target prioritization.
Virtual Screening & Hit Identification
Screen millions of compounds in silico using structure-based (molecular docking with AutoDock Vina, RxDock) and ligand-based approaches to find promising hits.
ADMET & Toxicity Prediction
Predict absorption, distribution, metabolism, excretion, and toxicity properties early using validated AI/ML models — before costly synthesis.
De Novo Molecular Design
Generate novel, drug-like molecules using our hybrid reinforcement learning framework combining GPT-based generative models with multi-objective optimization and retrosynthetic feasibility analysis.
Lead Optimization
Multi-parameter optimization guided by machine learning to improve potency, selectivity, and drug-likeness of lead compounds.
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Purpose-built platforms for computational drug discovery
Enalos + Asclepios Nodes
A user-friendly toolkit offering state-of-the-art functionalities for preparing bioinformatics and cheminformatics components in molecular docking and molecular dynamics simulations.
- Zero-code philosophy
- Molecular docking (AutoDock Vina & RxDock)
- Structure-based drug design workflows
- Reproducible computational pipelines
Isalos Analytics Platform
End-to-end workflow automation for data manipulation, machine learning model development, and predictive analytics — no programming required.
- AutoML & Advanced Statistics
- No-code environment
- Comprehensive Design of Experiments suite
- QSAR/QSPR model building
- Data-driven decision making
See It in Action
Real-world projects where our pipeline delivered validated results
RNSMOKE: Natural CYP2A6 Inhibitors for Smoking Cessation
Virtual screening of 700,000+ natural products, ML modeling with Isalos, and in vivo validation identified novel compounds with IC50 of 0.64 µM — comparable to the gold standard.
Read Case StudyChemBioCOMT: Novel COMT Inhibitors for Parkinson's Disease
Ligand-based ML, structure-based docking of 14,400 molecules, and in vitro/in vivo testing discovered a novel COMT inhibitor (IC50 = 8.1 μM mCOMT) with zero cytotoxicity.
Read Case StudySmall-Molecule PPI Dual Inhibitors of TNF & RANKL
Cheminformatics pipeline screened ~15,000 molecules to discover T8 & T23 — dual TNF/RANKL inhibitors with low toxicity. Featured in EurekAlert & MS News Today.
Read Case StudyPlant-Origin Natural Product Inhibitors of TNF & RANKL
In silico screening of plant-origin NPs discovered the first natural product TNF inhibitors, including A11 (Ampelopsin H) — the first NP dual TNF/RANKL inhibitor.
Read Case StudyEnalos Asclepios Pipeline for TNF Inhibitor Discovery
Advanced Enalos Asclepios KNIME nodes with 1000ns MD simulations identified Nepalensinol B, which completely abolished TNF-TNFR1 binding.
Read Case Study