Scientist. Explorer.
Perpetually curious.
I work on hard problems at the intersection of AI and medicine — and spend the rest of my time walking up mountains.
I'm Jitesh Doshi — a Senior Research Scientist at Peptris Technologies in Bengaluru, working at the intersection of AI, cheminformatics, and drug discovery. And someone who finds equal meaning in the rhythm of a long trail.
My career spans 15+ years across research, education, and industry. I started out in structural bioinformatics — running molecular dynamics simulations on HPC clusters, building protein databases, and teaching biologists how to use computational tools. Over time, that foundation evolved into a deep focus on machine learning for molecular science.
At Peptris, I lead AI-driven drug discovery initiatives — building generative models, ML-guided virtual screening pipelines, and end-to-end cheminformatics workflows. Before joining Peptris, I founded and ran BioInsight Solutions, a bioinformatics training and consultancy venture based in Navi Mumbai. I also ran bioinformatics workshops across India in association with IITs through MakeIntern, trained hundreds of students, and worked as a research fellow at Tata Memorial Centre (ACTREC).
Teaching has always been part of my identity. Whether it's a formal workshop at an IIT-affiliated college, a YouTube video on molecular docking, or a blog post about generative AI — I believe scientific knowledge belongs in the hands of as many curious people as possible.
Outside the lab, I'm a nature enthusiast, hiker, and explorer. The Western Ghats, the Himalayas, and the quieter corners of the Indian subcontinent keep me grounded. This site is where I bring all of it together.
A rough timeline
Leading AI-driven drug discovery: generative models, structure-based design, ML-guided hit identification, and end-to-end computational pipelines.
ML models for molecular property prediction, virtual screening, and cheminformatics pipeline development.
Founded and ran a bioinformatics training, research support, and consultancy venture; wound down in Jan 2022 to join Peptris full-time.
Teaching cheminformatics, bioinformatics, and CADD to students across India through IIT-affiliated workshops.
Molecular modelling and MD simulations of oncology proteins on HPC clusters; CADD for inhibitor design; database and web application development.
Teaching biochemistry discussions; IT infrastructure and web development (Perl, ASP).
Molecular docking and dynamics for p38 MAP kinase; epitope stability analysis for vaccine target design.
Where the computational science journey began — and the first treks.
What drives me
Rigour with openness
Good science demands precision. It also demands willingness to be wrong. I try to hold both simultaneously.
Knowledge wants to move
Research locked in journals doesn't help anyone. I believe in translating what I learn into accessible writing, videos, and conversations.
Nature as teacher
Time in wild places resets my relationship to uncertainty and scale. The mountains ask questions that the lab never does.
Community & social work
Alongside science and the mountains, I care about using whatever platform I have to help people — quietly, not as a headline. Two things I keep coming back to are the Human Library and, more recently, snakes.
Human Library Mumbai
I first experienced the Human Library format at an event in Chicago, and came back determined to bring it to India. I helped build Human Library Mumbai — the first Human Library chapter in the country — working with a wonderful team of social organisers and volunteers to create a space for conversations that challenge stereotyping and prejudice. As a core organising team member, I worked across human-book curation, digital operations, and community outreach.
The idea is simple but powerful: instead of books, people who've faced prejudice, stereotypes, or stigma become the "books," and readers "borrow" them for an honest, human conversation. I loved being part of giving people a stage to share their stories — and watching readers walk away with a broader, more compassionate view of people unlike themselves, while others facing similar struggles found someone to connect with or draw inspiration from.
Snake rescue & a slow move toward wildlife conservation
Nature drew me toward trekking and mountains first, but over time it's pulled me toward wildlife too, and I'm slowly working my way toward doing more for conservation. Right now that shows up mostly as being a snake-friend — someone people in and around my hometown call when a snake turns up in a home, courtyard, or field, so it can be safely caught and released back into the wild rather than killed out of fear.
This work is rooted in Goregaon, Raigad, Maharashtra — my hometown — where I team up with my brother Jidnesh, who lives there and handles the bulk of snake rescues across the region. I pitch in whenever I'm around, but the constant, reliable presence on the ground is his. Beyond the rescues themselves, I enjoy the part that comes after: talking to people about the snakes we find, helping them tell the harmless species from the dangerous ones, and chipping away at the fear and superstition that usually gets a snake killed on sight. A calmer, more informed community turns out to be as important to snake conservation as the rescues are.
Currently
AI-driven drug discovery at Peptris · Building courses on cheminformatics & CADD for the wider community
YouTube videos on computational drug discovery, molecular docking, and AI in life sciences
Nature trails across India — the Western Ghats, the Himalayas, and everything in between
Latest papers in generative molecular design · Structural bioinformatics · Science communication
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