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USD 100 /hr

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Hire Dr. Baddipadige R.

India

USD 100 /hr

AI-Driven Drug Discovery | Generative Molecular Design | Ultra-Large Virtual Screening | Protein Engineering ADMET AI

Profile Summary

I am an AI-driven drug discovery consultant specializing in end-to-end therapeutic design, integrating generative molecular modeling, ultra-large virtual screening, protein engineering, and multi-stage computational validation. I design target-specific small molecules using reinforcement learning-based generative models and validate them through scalable pipelines that include large-scale virtual screening, molecular docking, binding affinity prediction, molecular dynamics simulations, and free energy-based ranking. In addition to small-molecule drug discovery, I work on AI-guided protein engineering, applying machine learning-based mutation strategies and structural prediction tools to design and optimize proteins with improved stability and functionality. My expertise includes: • Generative AI for de novo molecule design (REINVENT, deep learning models) • AI-accelerated virtual screening and hit identification • Binding affinity prediction and simulation-driven validation (MD, MMGBSA) • AI-based ADMET and drug-likeness filtering • Protein design and stability optimization using machine learning I focus on delivering high-confidence, decision-ready candidates by reducing false positives and accelerating hit identification and lead optimization. With experience across both small-molecule drug discovery and protein engineering, I provide integrated AI-driven solutions that bridge chemistry, biology, and computation for high-impact research and development. Available for selective, high-value collaborations.

Subject Matter Expertise

• ☆ Molecular Modeling
• ☆ Molecular Docking
• ☆ Chemoinformatics
• ☆ Computational Chemistry
• ☆ Machine Learning
• ☆ Deep Learning
• ☆ Drug Discovery
• ☆ Drug Target Identification
• ☆ Hit-to-Lead & Lead Optimization
• ☆ Drug Design

Services

• Research
• Consulting
• Data & AI

Research Gap Analysis, Scientific and Technical Research, Systematic Literature Review

Consulting Business Strategy Consulting, Scientific and Technical Consulting

Data & AI Predictive Modeling, Statistical Analysis, Algorithm Design-ML, Big Data Analytics, Data Mining

Work Experience

Drug Discovery Lead (AI & Computational Design)

AI-Driven Drug Discovery Company (Confidential)

January 2026 - Present

Education

Ph.D in Pharmaceutical Science

Punjabi University, Patiala , India

September 2019 - August 2024

Ph.D (Department of Pharmaceutical Sciences)

Punjabi University

September 2019 - August 2024

Certifications

• Machine Learning for Drug Discovery

  (Self-directed)

  January 2019 - Present

Publications

JOURNAL ARTICLE

(2026). Exploration of Novel Chemical Spaces to Discover JAK1 Inhibitors: An Ensemble Docking-Guided Deep Learning Approach . ACS OMEGA.

(2025). Leveraging machine learning to predict drug permeation: impact of menthol and limonene as enhancers . MOLECULAR DIVERSITY.

(2025). Scaffold hopping for designing of potent and selective CYP1B1 inhibitors to overcome docetaxel resistance: synthesis and evaluation . JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS.

(2024). Bioactive molecules isolated from <i>Cymbopogon flexuosus</i> and <i>Monarda citriodora</i> essential oils: Chemical profiling, antimycotic potential, and molecular docking studies against green and blue molds of Kinnow . JOURNAL OF ESSENTIAL OIL BEARING PLANTS.

(2024). Identification of chemoresistance associated key genes-miRNAs-TFs in docetaxel resistant breast cancer by bioinformatics analysis . 3 BIOTECH.

(2024). Scaffold hopping based designing of selective ALDH1A1 inhibitors to overcome cyclophosphamide resistance: synthesis and biological evaluation . RSC MEDICINAL CHEMISTRY.

(2023). 3D-QSAR assisted identification of selective CYP1B1 inhibitors: an effective bioisosteric replacement/molecular docking/electrostatic complementarity analysis . MOLECULAR DIVERSITY.

(2023). <i>In</i><i> silico</i> guided designing of optimized benzochalcones derivatives as potent CYP1B1 inhibitors: An integrated<i> in</i><i> vitro</i> and ONIOM study . JOURNAL OF MOLECULAR GRAPHICS & MODELLING.

(2023). Classification of Potent and Weak Penetration Enhancers Using Multiple Feature Selection Methods and Machine Learning Models . JOURNAL OF PHARMACEUTICAL INNOVATION.

(2023). Energy decomposition and waterswapping analysis to investigate the SNP associated DPD mediated 5-FU resistance . SAR AND QSAR IN ENVIRONMENTAL RESEARCH.

(2023). Identification of potential benzoxazolinones as CYP1B1 inhibitors <i>via</i> molecular docking, dynamics, waterswap, and <i>in vitro</i> analysis . NEW JOURNAL OF CHEMISTRY.

(2023). QM/MM Studies on Enzyme Catalysis and Insight into Designing of New Inhibitors by ONIOM Approach: Recent Update . CHEMISTRYSELECT.

(2023). Raloxifene and bazedoxifene as selective ALDH1A1 inhibitors to ameliorate cyclophosphamide resistance: A drug repurposing approach . INTERNATIONAL JOURNAL OF BIOLOGICAL MACROMOLECULES.

(2022). 3D-QSAR and scaffold hopping based designing of benzo[<i>d</i>]ox-azol-2(3<i>H</i>)-one and 2-oxazolo[4,5-<i>b</i>]pyridin-2(3<i>H</i>)-one derivatives as selective aldehyde dehydrogenase 1A1 inhibitors: Synthesis and biological evaluation . ARCHIV DER PHARMAZIE.

(2022). Dihydropyrimidine Dehydrogenase-Mediated Resistance to 5-Fluorouracil: Mechanistic Investigation and Solution . ACS PHARMACOLOGY & TRANSLATIONAL SCIENCE.

(2022). Machine Learning Enabled Structure-Based Drug Repurposing Approach to Identify Potential CYP1B1 Inhibitors . ACS OMEGA.

(2022). Molecular Docking, Dynamics, and WaterSwap Analysis to Identify Anti-aggregating Agents of Insulin and IFN-β . APPLIED BIOCHEMISTRY AND BIOTECHNOLOGY.

(2022). Multiple machine learning, molecular docking, and ADMET screening approach for identification of selective inhibitors of CYP1B1 . JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS.

(2022). Role of Genetic Polymorphisms in Drug-Metabolizing Enzyme-Mediated Toxicity and Pharmacokinetic Resistance to Anti-Cancer Agents: A Review on the Pharmacogenomics Aspect . CLINICAL PHARMACOKINETICS.

(2021). Identification of kinase inhibitors that rule out the CYP27B1-mediated activation of vitamin D: an integrated machine learning and structure-based drug designing approach . MOLECULAR DIVERSITY.

(2021). Identification of potential genes associated with ALDH1A1 overexpression and cyclophosphamide resistance in chronic myelogenous leukemia using network analysis . MEDICAL ONCOLOGY.

(2021). Molecular modeling approaches to address drug-metabolizing enzymes (DMEs) mediated chemoresistance: a review . DRUG METABOLISM REVIEWS.

(2021). Molecular modeling approaches to address drug-metabolizing enzymes (DMEs) mediated chemoresistance: a review (Feb, 10.1080/03602532.2021.1874406, 2021) . DRUG METABOLISM REVIEWS.

(2021). Multiple machine learning models combined with virtual screening and molecular docking to identify selective human ALDH1A1 inhibitors . JOURNAL OF MOLECULAR GRAPHICS & MODELLING.