Meet the lab

Members

A multidisciplinary team of computational chemists, physicists, and biologists developing the tools and methods that power modern drug discovery, and applying them to find new treatments for some of the most challenging diseases.

Principal Investigator

Stefano Forli, Ph.D.

Professor, Dept. of Integrative Structural and Computational Biology
Scripps Research

Stefano specializes in the design and application of computational tools for drug design, combining medicinal chemistry with structure-based and ligand-based modeling. His work has led to the identification of inhibitors for therapeutically relevant targets including tubulin, cSrc/Abl kinase, COX-1/2, amyloid proteins, HCV, and HIV.

He earned his PhD in Medicinal Chemistry from the Università degli Studi di Siena under the supervision of Prof. Maurizio Botta. In 2008, he joined the Department of Molecular Biology at Scripps Research as a postdoctoral fellow in the laboratory of Prof. Arthur J. Olson. In 2015, he became an assistant professor in the Department of Integrative Structural and Computational Biology.

Stefano is the leading developer of the AutoDock Suite, the most widely used and cited software for molecular docking. He is also the Director of RSD3, an NIH-funded national resource providing researchers worldwide with access to cutting-edge drug discovery tools. He has trained researchers across the U.S., Europe, and Asia through workshops and courses on computational drug design.

Current members

Diogo Santos-Martins, Ph.D.

Senior Staff Scientist

Computational chemist working on the development of force fields and search algorithms for molecular docking to make it more accurate and faster. PhD degree from University of Porto, where he used molecular dynamics, docking and quantum mechanics to study enzymatic mechanisms and molecular recognition in biological contexts.

Writes papers in Vim. Tolerates pineapple on pizza.

Andreas Tillack, Ph.D.

Research Programmer

Statistical Mechanician and Quantum Theoretician with a life-long passion for code development that happens to like organic systems. Diplom-Physics degree from Humboldt-University Berlin (where he built a flow cytometer using a DVD burner), Chemistry PhD from UW, Seattle (where he discovered design rules for organic non-linear optical chromophores by developing an ellipsoidal coarse-grained force field), Post-doc at ORNL speeding up Quantum Monte-Carlo on Summit. He is developing the new generation of AutoDock.

Machine whisperer, mumbles in assembly. The Scotty of our Enterprise. “But captain, I’m givin’ ya all she’s got!”

Matthew Holcomb, Ph.D.

Staff Scientist

Once a graduate student at Scripps Research, he converted from wetlab chemistry to in silico chemistry. Previously worked in the Romesberg Lab on IR spectroscopy in proteins before joining the Forli Lab and dedicating his efforts to the development of libraries of covalent and non-covalent inhibitors.

An organic chemist in a previous life, then saw the Light. Strongly defends the mixing of mint and chocolate.

Batuujin Burendei, Ph.D.

Post-doc · Joint with Ward Lab

Former international graduate student from Mongolia studying structural biology at TSRI. Background in cryo-electron microscopy and virtual screening of membrane proteins. Current project focuses on virtual screening for various membrane proteins (OTOP1, STING) to discover cool molecules. Lightly dabbles in molecular dynamics.

Still loves pineapple on pizza. #pineapple4lyfe

Manuel Llanos, Ph.D.

Post-doc

He obtained his Ph.D. at the National University of La Plata (Argentina), where he combined ligand- and structure-based techniques to find modulators of ion channels and other targets related to epilepsy and neglected diseases. In the lab, he runs mate-fueled MD simulations for drug discovery projects on his MATE-powered workstation.

Likes electronic music and pineapples on cocktails (and mate).

May-Linn Paulsen, Ph.D.

Scientific Associate

Chemical engineer (University of Stavanger, Norway) and oceanographer (Scripps Institution of Oceanography, UCSD), who left physical and analytical chemistry behind to spend more time behind computer monitors. Enjoys automating and abstracting scientific tasks, and making science and software more accessible and user-friendly.

A yarn conservative but a pizza-topping liberal.

Allison Barkdull

Graduate Student

Allison is developing and applying methods to discover molecules which bind to membrane proteins. She received her bachelor’s degree in biomedical engineering from the University of Florida.

Allison loves to study proteins embedded in membranes, when she’s not embedded herself in the ocean.

Renhao Luo

Graduate Student · Joint with Patapoutian Lab

Renhao is working on translational projects to identify potential druggable targets for diseases. He received his Bachelor’s degree in Biological Sciences from the University of California, Irvine, and his Master’s degree in Biomedical Informatics from Harvard Medical School.

He is a foodie and enjoys watching movies and relaxing on the beach in his spare time.

Yuting Zhang

Graduate Student · Joint with Kelly Lab

Obtained her Bachelor’s degree in biology from the University of California, San Diego, and her Master’s degree in translational neuroscience from the University of Oxford. Currently working on applying molecular dynamics and docking to drug discovery in neurodegenerative diseases.

Accepts various pizza toppings, including pineapple.

Joani Mato, Ph.D.

Research Programmer

Theoretical chemist trained in electronic structure theory with focus on excited state and multi reference methods. Joani obtained his PhD from Iowa State University and has been one of the developers of the GAMESS software. Now working on the AutoDock suite of programs, slowly getting used to the world of biology.

Always thought Game of Thrones was overrated and air-fryers are just pitiable little ovens.

Peter Rory Hall

Graduate Student · Joint with Ward Lab and Parker Lab

Peter Rory is a Skaggs-Oxford Scholar from England with a background in Ion Channel Biophysics. Currently his research focuses on membrane protein virtual screening and Cryo-EM structural biology.

Enjoys marathon running and surfing.

Alessandra Riccio, Ph.D.

Post-doc

Alessandra is a biotechnologist who embraced the nerdy side of science, earning her Ph.D. in Computational Sciences. During her doctoral studies, she combined in-silico modeling with hands-on biophysics to uncover new modulators of immune checkpoint targets, sharpening her expertise in immunotherapy and protein-protein interactions. Now at the Forli Lab, she’s working on developing HIV inhibitors while waving the banner of physical chemistry, convinced that entropy explains everything (yes, including why you can’t stuff toothpaste back into the tube).

Despite her love for swimming and dreams of mastering surfing, Alessandra harbors an irrational fear of fish, because, honestly, why do they always look like they know something we don’t? She navigates the complexities of molecular dynamics by day and the intricacies of chord progressions by night.

Boyuan Ma

Graduate Student · Joint with Grotjahn Lab

International graduate student from China studying cytoskeleton proteins using cryo-EM and structure-based computational approaches for small-molecule discovery. Background in molecular dynamics simulations and mitochondrial membrane proteins. Passionate about developing small-molecule tools to probe cytoskeleton protein dynamics.

Pizza with pineapple — of course, yes!
Big fan of primates. Even bigger fan of monkey Nakula.

Pietro Scio’

Post-Doc

Jinglin (Ollie) Jian

Graduate Student · Joint with Briney Lab

Jinglin is a Kellogg graduate fellow. She obtained a master’s degree in Information Sciences from UIUC. Currently, she is working on pretraining large-scale AI models to decode the language of life and discover new therapeutics. She is also active in the agentic AI-for-Science community.

Happily supports pineapple pizza.

Alumni

Past members

Former lab members who have gone on to exciting roles in academia, industry, and beyond.

Post-Docs & Staff Scientists

Johannes Löffler, Ph.D.

Post-doc · Joint with Ward Lab

2023 – 2026

Amy He, Ph.D.

Post-doc

2024 – 2025

Chris Garza, Ph.D.

Post-doc

2024 – 2025

Graduate Student · UCSD MD-PhD

2019 – 2024

MD-PhD, UCSD

Paolo Governa, Ph.D.

Post-doc

2023 – 2024

Tenure Track Researcher, University of Pharma

Giulia Bianco, Ph.D.

Post-doc

2018 – 2023

Jérome Eberhardt, Ph.D.

Post-doc

2017 – 2021

Graduate Students

Niccolò Bruciaferri, Ph.D.

Graduate Student

2022 – 2026

Ishan Taneja, Ph.D.

Graduate Student

2024 – 2025

Althea Hansel-Harris, Ph.D.

Graduate Student · UCSD MD-PhD

2021 – 2025

MD-PhD, UCSD

Programmers

Parnika Sharma

Research Programmer III

2023 – 2024

Visiting Scholars & Students

Hung Phan, Ph.D.

Visiting Professor · Soka University of America

2022 – 2025

Lorenzo Angiolini

Visiting Ph.D. Student

2025 – 2025

Daniel Del Hoyo Gomez

Visiting Ph.D. Student

2024 – 2024

Francesca Alessandra Ambrosio

Visiting Ph.D. Student · University Magna Graecia of Catanzaro, Italy

2018 – 2018

Juan Pablo Arcon, Ph.D.

Visiting Post-doc Researcher · University of Buenos Aires, Argentina

Postdoctoral Researcher, IRB Barcelona

Leonardo Solis Vasquez

Visiting Ph.D. Student · Technische Universität Darmstadt, Germany

Giuseppe Marchetti

Visiting Ph.D. Student · University of Sassari, Italy

Marco Michele Mosca

Visiting Master Student · University of Bologna, Italy

Ph.D. Student, University of Liverpool

History

Lab timeline

Interested in joining the lab?

We welcome post-docs, graduate students, and visiting researchers.