Drug discovery
Nvidia Generative AI for Docking & Virtual Screening
NVIDIA BioNeMo microservices enable a new generative screening paradigm. DiffDock is a diffusion generative model for blind molecular docking.
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Imagination trumps knowledge.
Step-by-step tutorials on the tools and workflows I use daily — docking, dynamics, multi-omics, and quantum chemistry. Built for beginners and specialists alike.
@Omixium_ai
Fuel your curiosity and master the craft of data science in biology. New tutorials on tools, techniques, and full workflows.
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Drug discovery
Molecular Docking for Beginners — full AutoDock tutorial
An introduction to docking using the AutoDock suite, from preparation through to scoring.
Molecular dynamics
MD Simulation of Protein–Ligand systems using GROMACS
Focused on the issues specific to handling the ligand, assuming familiarity with basic GROMACS operations and topology contents.
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●AI-driven drug discovery●Molecular dynamics●Free-energy perturbation●AlphaFold3 · Boltz2●Multi-omics●Nextflow · Snakemake●GPU / HPC●Agentic scientific tooling●Protein design●Variant calling