Computational chemistry consulting
From target evaluation and hit finding to lead optimization — structure- and ligand-based, 2D and 3D. Expert methods, honestly applied, with a critical eye for the artifacts and biases present in our models and data.
Services
Broad experience across AI and traditional computational chemistry — from a fast second opinion to embedded, hands-on discovery work.
Small-molecule docking, AI/ML-powered structure-based screening, large virtual HTS, generative design, pharmacophore modeling, co-folding, homology models, binding-site and pose prediction, ligand design, and ADMET prediction.
Advisor, tester, and user of AI/ML software with a critical eye for artifacts and biases. Evaluate and validate models across target ID, hit ID, and lead optimization; guide generative-AI development.
Evaluation of protein targets and screening strategy for early-stage programs — the up-front thinking that decides whether a campaign is worth running, and how.
Screening-library design, chemical-space exploration, and analysis of screening hits: data mining, clustering, diversity analysis, SAR, structural alerts, and ultra-large library exploration.
Not sure where to start?
Whether the right next step is expanding your team, choosing software, or bringing in outside services, I help you figure out what will actually move your programs forward — and what's just hype.
Let's figure it outHow I work
A bounded question — is this target tractable? does this hypothesis hold up? — answered with a clear, honest write-up you can act on.
A recurring computational-chemistry voice in your team's decisions: method choices, software, hiring, and sanity checks on results.
Hands-on discovery: library design, virtual screening, SAR, and ligand design delivered as part of the team — on-site in the SF Bay Area or fully remote.
Who I am
Christian Laggner, Ph.D. — a computational chemist with 20+ years in small-molecule drug discovery and a strong background in organic and medicinal chemistry.
Applying AI/ML in drug discovery since 2017, including as Associate Director of CADD at Atomwise, plus roles at Evotec and a UCSF postdoc in the Shoichet lab. My PhD work produced the compound series Esteve developed into their Phase II clinical candidate E-52862 (S1RA). Recent clients range from pre-seed startups to clinical-stage biotech companies in cardiovascular and oncology discovery as well as service providers in AI-driven drug discovery.
Get in touch
Tell me about the target, the program, or the model you're working on and the challenges you're facing. First conversation is free — we'll figure out whether and how I can help. Conversations are confidential, and I'm glad to sign an NDA before we get into specifics.
Available on-site in the SF Bay Area & remote worldwide