Molecular Docking & Dynamics Simulation via our services or ML-powered online platform, SimAtomic.

Full-Service

Let Us Do The Work For You

Need to identify binding sites, rank targets, or evaluate binding affinities for small molecule ligands? We provide expert Molecular Docking and Molecular Dynamics Simulation services to support your research. Here’s how we help:

• Design and optimize workflows tailored to your research pipeline.
• Provide detailed reports with actionable insights.
• Handle all technical aspects, so you don't have to.

With proven experience in MD simulations for drug discovery, we are committed to delivering impactful results. Your project is our priority.

Custom ML and Data Collection

Do you want to understand how AI can help you in your work, or do you have a project in mind but need help with implementation or sourcing the right training data? We begin by understanding your research goals and challenges. From there we develop models and data pipelines tailored to your needs.

• The code and data belongs to you.
• Comprehensive documentation.
• Solutions deployed on the cloud or locally.

With endless possibilities in a rapidly evolving field, we’ll explore the best solutions for you. Let’s turn your ideas into results.

Self-Service

Do It Yourself

SimAtomic is an AWS-hosted web application that offers researchers easy access to advanced AI Models for molecular docking and faster MD Simulation without requiring any coding expertise.

• Upload your protein and ligand files.
• Select pretrained ML models.
• Visualize results instantly.

No deployment. No coding. No hassle. Contact us to learn more and join as a beta tester.

Ingrid Barbosa-Farias, Founder

I began my biotech journey as a patient advocate for a colon cancer group, where I saw the urgent need to accelerate drug development to help patients today. After earning my M.Sc. in Molecular Biology, I worked in small molecule drug discovery, focusing on stem cell research, high-throughput microfluidics, and DNA-encoded libraries. My work experience highlighted a major bottleneck: technical barriers to using advanced computational tools. This motivated me to transition into computational biology, honing my expertise in AI, Molecular Dynamics (MD) simulation, and software development to address this gap. With a strong network of experts in AI, MD simulation, and drug development, I am committed to delivering exceptional service or connecting you with the right resources. Reach out to learn how I can support your research.