HIV isn’t the end. With treatment, it’s a condition you can live with

We are currently working on 3 types of HIV inhibitors

1. Nucleoside/Nucleotide Reverse Transcriptase Inhibitors (NRTIs)

2. Non-Nucleoside Reverse Transcriptase Inhibitors (NNRTIs)

3. Protease Inhibitors (PIs)

Universal Drug Discovery leverages highly optimized screening techniques by combining:

• ⚡ Graph Neural Networks (GNNs) – for AI-driven molecular property prediction

• 🔬 Quantum Chemistry – ensuring high accuracy in modeling and simulations

• 🧩 2D & 3D Pharmacophores – for structure-based drug design

• 📊 QSAR (Quantitative Structure–Activity Relationship) – for predictive activity modeling

• 🧪 Molecular Docking – to evaluate binding affinities

• 🌊 Molecular Dynamics (MD) – to study dynamic protein–ligand interactions

• 🔗 QM/MM Hybrid Methods – combining quantum precision with large biomolecular systems

• ⚖️ Free Energy Calculations – for rigorous binding affinity estimation

• 🎵 Local Vibrational Mode Analysis – to probe protein–ligand bond strengths

HIV NRT protein with one our NRTI compound

• 🔬 Enzyme inhibition assays (e.g., HIV reverse transcriptase, protease)

• 🧫 Cell-based antiviral activity assays

• 🧪 Cytotoxicity & cell viability (MTT, XTT, LDH assays)

• 📊 Selectivity index (SI) determination

We also validate our compounds through:

Some of the initial compounds in the early stage, compared with FDA-approved drugs (published in Journal of Chemical Information and Modeling - ACS )