About thinkMolecular

A boutique, scientist-led computational discovery company. Founded in 2020 in Bengaluru. Two decades of computational drug design expertise, now available to startups and biotechs running lean discovery programs.

6+ Clinical & advanced candidates
35+ Patents co-invented
30+ Programs delivered
7+ PhD scientists on staff

25+ companies supported 90% US-based engagements

Ramesh Sistla

Ramesh Sistla

Founder & Managing Director

Trained at IIT Madras and IISc, Ramesh spent two decades building computational drug design groups at Aurigene, Syngene and Bristol Myers Squibb, all of which produced clinical candidates. He started thinkMolecular in 2020 so that smaller companies could access the same caliber of computational support without building a full in-house team.

2004

Established SBDD group at Aurigene Discovery Technologies

2010

Built CADD group at Biocon-BMS R&D Center (Syngene)

2020

Founded thinkMolecular Technologies

2026

30+ programs, 6+ clinical & advanced candidates, 35+ patents

Methods we use

No single tool works everywhere. Our scientists select from 35+ approaches depending on your target class, available data, and program stage.

Ligand-based

Design rules drawn from the chemical matter you already have.

  • Similarity & scaffold analyses
  • Pharmacophore modeling
  • QSAR & activity prediction
  • Scaffold hopping
  • De novo design
  • Matched molecular pairs

Structure-based

How molecules actually engage the target.

  • Structure prediction & refinement
  • Binding-site analyses & docking
  • Binding-mode characterization
  • Covalent docking
  • Protein–protein interactions

Physics-based

Molecular interaction and energetics, from first principles.

  • Molecular dynamics simulations
  • Free-energy calculations
  • QM modeling

AI/ML-based

Predictive models that prioritize which compounds to make.

  • Program-specific predictive models
  • ADMET & selectivity prediction
  • Generative chemistry
  • Explainable AI (ExAI) models
  • BioNeMo foundation models
  • Agentic AI for literature & data analysis
NVIDIA Inception Partner BioNeMo Framework GPU + Cloud Infrastructure Secure Computing

Recent activity

Co-inventor on 35+ patents globally.

Article Using QSP to explain a dose-response plateau By Ramesh Sistla, PhD
Article A methyl group can change more than lipophilicity By Kiran Bettadapur, PhD
Article Choosing a modality starts with the biology By Ramesh Sistla, PhD
Patent Compounds and compositions as eIF4E inhibitors and the uses thereof US20240246918A1 · Ramesh Sistla, co-inventor
Poster First-in-class covalent PARG inhibitors AACR Annual Meeting 2024, San Diego
Patent Compositions and methods for inducing ferroptosis WO2024030960A2 · Ramesh Sistla, co-inventor