AI & Physics-Driven Computational Chemistry

<aside> <img src="/icons/location_red.svg" alt="/icons/location_red.svg" width="40px" /> C O N T A C T

📍 London, UK

✉️ Email

✅ LinkedIn

🤓 Google Scholar

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<aside> <img src="/icons/user-circle-filled_red.svg" alt="/icons/user-circle-filled_red.svg" width="40px" /> P R O F I L E

I'm a computational chemist based in London-UK with 6 years of experience in academia and industry.

My focus area for the past many years has been small molecule de-novo drug design using generative AI, QSAR modeling, physics-based virtual screening and general purpose cheminformatics.

Moreover, I have worked closely with medicinal chemists, software and ML engineers on hit ID and lead optimisation projects involving targets such as kinases, GPCRs, viral proteases and polymerases, E3-ligases and KRAS proteins.

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<aside> <img src="/icons/rename_red.svg" alt="/icons/rename_red.svg" width="40px" /> N O T E S , B L O G S & T U T O R I A L S

Annals of knowledge

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<aside> <img src="/icons/archery_red.svg" alt="/icons/archery_red.svg" width="40px" /> S K I L L S

Computational Drug Design

Cheminformatics

Python

Machine Learning

Generative AI

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<aside> <img src="/icons/language_red.svg" alt="/icons/language_red.svg" width="40px" /> L A N G U A G E S

English

Hindi

Marathi

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<aside> <img src="/icons/suit-heart_red.svg" alt="/icons/suit-heart_red.svg" width="40px" /> H O B B I E S

Hiking

Gaming

Reading non-fiction

Latin dancing

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<aside> <img src="/icons/book_red.svg" alt="/icons/book_red.svg" width="40px" /> C O U R S E S

Generative AI with LLMs (Coursera)

Open Source Models with Hugging Face (deep learning.ai)

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https://indify.co/widgets/live/clock/FuSxrMYrY6EdsHM90ZOF

<aside> <img src="/icons/briefcase_red.svg" alt="/icons/briefcase_red.svg" width="40px" /> W O R K - E X P E R I E N C E

Principal Scientist @ Omass therapeutics

• March 2026 - Present

Senior Scientist - Computational Chemistry @ Receptor AI, @ BicycleTx

• December 2024 - February 2026

I work on various drug discovery programmes for small molecule hit ID and lead optimisation, using physics and AI-based approaches for virtual screening, structure- and ligand-based de novo design and novel target analyses.

At BicycleTx, I worked on developing tools for design and optimisation of bicyclic peptides using machine learning and molecular dynamics.

Application Scientist @ Iktos

• November 2022 - February 2024

I worked closely with medicinal chemists and data scientists in applying Iktos’s generative AI for collaborative drug discovery projects. This involved small-molecule lead design, QSAR modelling and virtual screening.

Contributed towards development and incorporation of new features and resolving bugs in Iktos’s platform by working with the dev team.

I was the primary source of contact for the company’s European customers.

Participated in conferences and talks, and presented Iktos drug discovery projects.

Senior Computational Chemist @ Fujitsu UK

• August 2019- October 2022

The role involved developing a novel drug discovery platform using Fujitsu’s Quantum-Inspired Digital Annealer technology for searching vast chemical spaces and fragment-based de-novo drug design.

Successfully delivered several client-facing drug discovery projects for global pharma companies using the developed platform.

Worked on designing small molecule inhibitors/modulators against several targets such proteases, GPCRs, polymerases, kinases and an E3 ligase.

Developed and documented code and wrote articles on the research done for publishing in scientific journals.

Research Assistant @ National Chemical Laboratory

• February 2014 - August 2015

I worked on projects concerned with modeling and MD simulations of GPCRs such as ß2AR and serotonin-1A. This involved studying the effects of certain mutations in receptors and cholesterol content in membranes on receptor dynamics, function & organisation.

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<aside> <img src="/icons/graduate_red.svg" alt="/icons/graduate_red.svg" width="40px" /> E D U C A T I O N

PhD in Computational Biophysics @ Queen Mary University of London

Graduated: 2019

The dissertation was mainly concerned with molecular modeling and simulations of complex cell membranes & understand how they interact with antimicrobial lipopeptides. It involved using computational modeling and Molecular Dynamics simulations, as well as extensive use of Python for data analysis & visualization. Some side projects involved using free-energy calculations to study permeation of small molecules and effects of high pressure on lipid membranes.

MSc Bioinformatics, First Class @ University of Pune

Graduated: 2013

BSc Biotechnology, First Class @ University of Pune

Graduated: 2011

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<aside> <img src="/icons/document_red.svg" alt="/icons/document_red.svg" width="40px" /> P U B L I C A T I O N S

• D Snelling, G Shahane, W Shipman, A Balaeff, M Pearce and S Keinan (2020), “A Quantum-Inspired Approach to De-Novo Drug Design”, Preprint Manuscript on ChemRxiv.
• G Shahane, W Ding, M Palaiokostas, M Orsi, H Azevedo (2019), “Interaction of antimicrobial lipopeptides with bacterial lipid bilayers”, Journal of Membrane Biology
• G Shahane, W Ding, M Palaiokostas, M Orsi (2019), “Physical properties of model biological lipid bilayers: insights from all-atom molecular dynamics simulations”, Journal of Molecular Modeling
• G Shahane, C Parsania, D Sengupta, M Joshi (2014), “Molecular insights into the dynamics of pharmacologically important N-terminal variants of the human ß-2 adrenergic receptor ”, PLoS Computational Biology 10 (12), e1004006
• M Palaiokostas, W Ding, G Shahane, M Orsi (2018), “Effects of lipid composition on membrane permeation”, Soft Matter 14 (42), 8496-8508
• W Ding, M Palaiokostas, G Shahane, M Orsi (2017), “Effects of high pressure on phospholipid bilayers”, The Journal of Physical Chemistry B, 121 (41), 9597-9606
• SM Patra, S Chakraborty, G Shahane, X Prasanna, D Sengupta, PK Maiti (2015), “Differential dynamics of the serotonin1A receptor in membrane bilayers of varying cholesterol content revealed by all atom molecular dynamics simulation” Molecular membrane biology 32 (4), 127-137
• P Yadav, G Shahane, S Ramaswamy, D Sengupta, S Gaikwad (2016), “Structural-functional insights and studies on saccharidebinding of Sophora japonica seed lectin”, International Journal of Biological Macromolecules 91, 75-84
• P Yadav, G Shahane, S Gaikwad (2018), “Amaranthus caudatus lectin with polyproline II fold: conformational and functional transitions and molecular dynamics”, Journal of Biomolecular Structure and Dynamics 36 (9), 2203-2215 </aside>

<aside> <img src="/icons/telephone_red.svg" alt="/icons/telephone_red.svg" width="40px" /> G E T I N T O U C H !

https://tally.so/r/w5zY4v

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