Independent review for computational drug discovery
Know which molecules are worth making.
Docking scores and AI rankings can look convincing and still point you to the wrong molecules.
Mario A. Barón-Rodríguez Ph.D.
Senior Computational Drug Discovery Consultant
I review your computational results independently before you commit synthesis budget, so your team knows what the evidence supports and every next experiment is one you can defend.
No data sharing needed for the first call. NDA on request.
Grounded in chemistry. Focused on your next decision.↗
Ph.D. in Chemistry · 20+ years in molecular modeling · 248 citationsMolecular insight. Defensible decisions. ↓
01 / AboutWhy I do this work
Precise is not the same as reliable.
A docking score has decimals. An AI ranking looks objective.
Both can rest on an assumption nobody tested. For a small team, that gap is expensive: months of synthesis and assays spent on the wrong compounds.
I have spent more than twenty years modeling how molecules bind, move and misbehave. It started with my doctoral research on protein aggregation in amyloidosis, published in Biochemistry, and today it means drug discovery projects for biotech companies. Along the way I taught physical chemistry, biochemistry and molecular biophysics at university level, consulted for industrial R&D, and served as editor of a Scopus-indexed journal.
That is why I work as an independent reviewer. I have no lab, no synthesis service and no software to sell. My only job is to tell you plainly what your evidence supports, so you can make the next decision with confidence.
Recent projects for biotech companies and research teams. Confidential details are not disclosed.
Molecular images are examples of my visualization work; they are illustrative and are not specific to the consulting cases.
A framework for confident decisions01Assess→02Validate→03DecideIllustrative workflow↗01 Pipeline audit · 2026
AI-assisted drug repurposing pipeline audit
A team was building a pipeline to find FDA-approved small molecules for a new indication. I reviewed it end to end and redesigned it with explicit controls, validation stages and go/no-go criteria.
Result: Identified critical gaps in mutation-specific validation, docking reliability, and candidate prioritization. Delivered a curated FDA-approved compound dataset and recommendations for a more rigorous, reproducible screening workflow.
For a biotech company, I combined AI-assisted design, protein structure prediction, docking and binding-site analysis to design new enzyme inhibitors, and delivered proof-of-concept data for the program.
“Very nice work designing in silico and in vitro experiments and molecule designs.”
For a US company, I predicted the 3D structure and folding mechanism of peptides, identified the stable conformations behind their activity, and estimated solubility, stability and binding affinity.
“Mario took on a challenging molecular dynamics project and did a comprehensive analysis using multiple tools over several months. Great communication.”
Client, molecular dynamics project
Representative molecular visualization↗04 Scientific communication
Molecular visualization & animation
Clear 2D and 3D figures and animations of complex molecular systems, built on reproducible workflows that hold up through every revision.
“Mario is very knowledgeable and collaborative. He really understood the science of my project and I learned a lot from our conversations.”
Megan F., research client
“Mario is excellent and goes above and beyond!”
Client, 2026
23 completed client projects · 4.8/5 average client rating · 248 citations of my research
Senior scientific judgment for biotech companies and research teams, from a single fixed-scope review to ongoing support.
01
Start here · fixed scope
CADD & AI Pipeline Audit and Validation
Find out which conclusions your workflow can support before you spend on synthesis. I review assumptions, controls, reproducibility and ranking logic, and give you a practical plan to close the gaps.
Build a defensible strategy for your next round of compounds. Integrate binding hypotheses, conformational analysis, analog design, and ADMET considerations to guide synthesis and testing.
Senior support embedded in your discovery program. Connect modeling, docking, molecular dynamics, and property assessment to clear priorities and your next experimental cycle.
