Anuj Gahlawat

About

Hi, I am Anuj Gahlawat 👋
Accomplished Computational Data Scientist with 7+ years of interdisciplinary experience spanning pharmaceutical sciences, machine learning, and data analytics—including 5 years of doctoral research in Pharmacoinformatics and 2 years of industrial experience. I specialise in applying AI/ML, predictive & generative modelling, and advanced analytics to solve complex problems in drug discovery and development.

With a strong foundation in cheminformatics, bioinformatics, and full-stack tool development, I focus on translating scientific data into actionable insights. Passionate about bridging chemistry and biology through data-driven innovation, I strive to design scalable, interpretable models that drive decision-making across the pharmaceutical value chain.

Employment

• Optum (United States) Associate AI/ML Engineer
  2026 - Present
• GVK (India) Deputy Manager
  2023 - 2025

Education

• National Institute of Pharmaceutical Education and Research Ph.D.
  2018 - 2023
• National Institute of Pharmaceutical Education and Research MS
  2016 - 2018
• Pandit Bhagwat Dayal Sharma Post Graduate Institute of Medical Sciences B.Pharmacy
  2011 - 2015

Projects & Funding

Projects & funding information is unavailable.

Publications (8)

• CRAFT: a web-integrated cavity prediction tool based on flow transfer algorithm
  JOURNAL OF CHEMINFORMATICS 2024 DOI: 10.1186/S13321-024-00803-6
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• Target validation and structure-based virtual screening to Discover potential lead molecules against the oncogenic NSD1 histone methyltransferase
  In Silico Pharmacology 2023 DOI: 10.1007/s40203-023-00158-0
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• Bioinformatics: Theory and Applications
  The Quintessence of Basic and Clinical Research and Scientific Publishing 2023 DOI: 10.1007/978-981-99-1284-1_33
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• Characterization of the enzymatic and multifunctional properties of Acinetobacter baumannii erythrose-4-phosphate dehydrogenase (E4PDH)
  MICROBIAL PATHOGENESIS 2023 DOI: 10.1016/J.MICPATH.2023.105992
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• Drug repurposing for Alzheimer's disease: in silico and in vitro investigation of FDA-approved drugs as acetylcholinesterase inhibitors
  JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS 2022 DOI: 10.1080/07391102.2020.1844054
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• Mechanistic studies on the drug metabolism and toxicity originating from cytochromes P450
  DRUG METABOLISM REVIEWS 2020 DOI: 10.1080/03602532.2020.1765792
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• Structure-Based Virtual Screening to Discover Potential Lead Molecules for the SARS-CoV-2 Main Protease
  JOURNAL OF CHEMICAL INFORMATION AND MODELING 2020 DOI: 10.1021/ACS.JCIM.0C00546
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• Structure-Based Drug Design of PfDHODH Inhibitors as Antimalarial Agents
  STRUCTURAL BIOINFORMATICS: APPLICATIONS IN PRECLINICAL DRUG DISCOVERY PROCESS 2019 DOI: 10.1007/978-3-030-05282-9_6
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