COMPUTATIONAL DRUG DISCOVERY SCIENTIST, PHARMD & MSC (DISTINCTION)

AI-Driven Drug Discovery & Molecular Pharmacology

PharmD and MSc-trained drug discovery scientist (Distinction) bridging clinical pharmacology and AI-driven computational chemistry. Built open-source cheminformatics pipelines spanning target identification to lead optimization, inventor on a granted Indian patent, and author of peer-reviewed preprints.

Explore Pipelines View Publications & IP GitHub
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4+ CADD Pipelines
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Ligands Screened
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Papers & Preprints
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Granted Patent
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SSIP Grant Secured
Core Philosophy & Focus

Uniting Computational Chemistry with Laboratory Validation.

My background uniquely couples a 6-year clinical doctorate in pharmacy (PharmD) with advanced postgraduate research in computational pharmacology and drug discovery at Coventry University’s Centre for Discoveries in Life Sciences (DiLS).

I develop reproducible machine learning algorithms and structure-based drug design (SBDD) protocols, incorporating conformal prediction, applicability domain assessments, protein-ligand interaction fingerprints (PLIF), and molecular docking to guide synthetic triage and hit-to-lead campaigns.

Structure-Based AI AutoDock Vina, PyMOL, PLIF, Chimera H-bond mapping.
Uncertainty & QSAR Conformal prediction (MAPIE), Morgan fingerprints, XGBoost.
Wet-Lab Validation HEK293 culture, site-directed mutagenesis, ELISA, HPLC.
Clinical Translation Pharmacovigilance, GCP, drug-drug interaction screening.

Scientist Profile

Current Location Coventry, United Kingdom
Education Credentials MSc Pharmacology & Drug Discovery (Distinction) Doctor of Pharmacy (PharmD, CGPA 9.02/10)
Research Specialization GPCRs, Kinases, SBDD & AI Selectivity Modeling
DiLS Research Associate View Mentors
Computational Engineering

Key CADD Projects & Pipelines

End-to-end computational frameworks, predictive web applications, and structural pipelines developed for therapeutic discovery.

Featured Research Pipeline Supervised by Dr. Giuseppe Deganutti · DiLS, Coventry University
ChemRxiv (Sep 2026)

Adenosine Receptor Selectivity Profiler

Engineered an automated QSAR and machine learning pipeline predicting subtype-selective binding affinity across human adenosine receptors (A1, A2A, A2B, A3). Curated and partitioned 18,000+ ChEMBL bioactivity records, integrating Morgan fingerprints, multi-ensemble gradient boosting, and conformal prediction (MAPIE) for rigorous uncertainty quantification.

Dataset Scale 18,000+ ChEMBL Records
Target Family A1, A2A, A2B, A3 GPCRs
Uncertainty Logic Split-Conformal MAPIE
Python RDKit XGBoost Conformal Prediction MAPIE GPCR Selectivity
View ChemRxiv Paper Codebase
ChemRxiv v2

ChemBLitz: CDK2 AI Drug Discovery Platform

Supervised by Dr. Giuseppe Deganutti

Open-source decision-support platform predicting CDK2 inhibitory potency (pIC50) directly from chemical structures with scaffold-aware splitting.

Streamlit Scikit-learn Applicability Domain
ChemRxiv Paper GitHub
BioPython

ProCap Search: Bacterial Capsule ID Pipeline

Supervised by Dr. Giuseppe Deganutti

High-throughput structural bioinformatics framework calculating 3D RMSD alignments and distance matrices on multi-chain PDBs.

BioPython RMSD Alignment PDB Multi-Chain
GitHub Repository March 2026
MSc Distinction Dissertation Supervised by Dr. Michelle Clare · Coventry University

GLP-1R Allosteric Modulator & Fragment Discovery

Executed an in silico fragment-based drug design study on the human Glucagon-Like Peptide-1 Receptor (GLP-1R). Utilized AutoDock Vina molecular docking, UCSF Chimera hydrogen-bond interaction mapping, and site-directed mutagenesis validation (wild-type vs. mutant assays) to identify novel low-molecular-weight allosteric lead fragments.

AutoDock Vina UCSF Chimera Fragment-Based Design GLP-1R Site-Directed Mutagenesis
GLP-1R 7TM Model Allosteric Fragment Pocket
  • > Wild-Type vs Mutant Receptor Assays
  • > H-Bond Distance & Geometry Filters
  • > Low-MW Lead Triage for Synthesis
Coventry Univ (Distinction) View Degree
Academic & Commercial Output

Intellectual Property & Publications

GRANTED PATENT Patent No. 596535 Term: 20 Years (Effective 20 Feb 2024) SSIP Grant: INR 1.5 Lakh

An Automated Pill Dispensing Box

Invented and engineered an IoT-enabled smart medication-strip dispensing system for automated compliance and adherence. Granted a full 20-year term under the Patents Act, 1970. Commercialized through government-backed health-tech startup Medisure Health Tech LLP, securing INR 1.5L SSIP funding and finalist recognition at the Government of Gujarat Healthcare Hackathon.

Indian Patent Office Commercialized via Medisure

Jurisdiction: Republic of India

Grant Term: 2024 – 2044 (20 Years)

Grant Award: INR 1.5L SSIP Fund

ChemRxiv (Sep 2026) Preprint

Conformal Prediction and Multi-Ensemble Gradient Boosting for Subtype-Selective Binding Affinity Estimation Across Human Adenosine Receptors

Patel, U. (2026) · DOI: 10.26434/chemrxiv.15008546/v1

Presents an AI methodology for predicting subtype selectivity across A1, A2A, A2B, and A3 GPCRs with split-conformal prediction intervals.

Open DOI
ChemRxiv (2026) Preprint v2

Scaffold-Aware QSAR Modelling of Cyclin-Dependent Kinase 2 Inhibition: Multi-Model Benchmarking, Applicability Domain Assessment

Patel, U. (2026) · DOI: 10.26434/chemrxiv.15003014/v2

Benchmarking of CDK2 bioactivity regressors with Bemis-Murcko scaffold validation, applicability domains, and open-source platform.

Open DOI
IJISRT (Jan 2025) Peer-Reviewed

Comparative Study of Gabapentin Monotherapy and Combination Therapy

Patel, U. (2025) · ISSN: 2456-2165 · Vol 10, Issue 1

Clinical pharmacology analysis evaluating therapeutic outcomes, efficacy metrics, and adverse reaction profiles in hospital regimens.

Read PDF
Interactive Trajectory

Research Journey Slider (2019 – 2026)

Click across milestones to explore the evolution from doctoral clinical pharmacology to smart healthcare patentee and AI-driven GPCR selectivity modeling.

2026 · Computational AI & ChemRxiv Milestones Coventry University DiLS

High-Throughput CADD Frameworks & Conformal GPCR Modeling

Engineered automated Python/RDKit cheminformatics pipelines screening 18,000+ ChEMBL compounds across human Adenosine receptors (A1, A2A, A2B, A3) using split-conformal prediction intervals. Published 2 major preprints on ChemRxiv and led GLP-1R fragment docking studies.

ChemRxiv 15008546/v1 ChemRxiv 15003014/v2 AutoDock Vina Docking MSc Distinction
Comprehensive Competencies

Technical & Laboratory Skill Matrix

Equally proficient in computational model development and empirical wet-lab validation assays.

ML & Cheminformatics

  • > Python (RDKit, Pandas, NumPy, Scikit-learn)
  • > XGBoost, LightGBM, Random Forest, PyTorch
  • > Conformal Prediction (MAPIE) & Uncertainty
  • > Morgan/ECFP Fingerprints, QSAR/QSPR Modeling
  • > Scaffold Splitting & Applicability Domains
  • > Multi-Class & Multi-Task Selectivity Models

Computational SBDD

  • > AutoDock Vina Molecular Docking
  • > High-Throughput Virtual Screening
  • > Protein-Ligand Interaction Fingerprints (PLIF)
  • > UCSF Chimera Hydrogen-Bond Analysis
  • > PyMOL, py3Dmol Visualization
  • > PDB Parsing, RMSD & Sequence Alignment

Laboratory & Wet-Lab

  • > Site-Directed Mutagenesis Validation Assays
  • > Mammalian Cell Culture (HEK293)
  • > Flow Cytometry, ELISA & PCR
  • > HPLC & UV Spectrophotometry
  • > 96-Well Plate Assays & Serial Dilutions
  • > Trypan Blue Cell Viability & Counting

Drug Discovery & ADMET

  • > ChEMBL & RCSB PDB REST APIs
  • > Lipinski Rule of 5 & Veber Filters
  • > PAINS Screening & Triage
  • > pIC50 Affinity Estimation
  • > Fragment-Based Lead Optimization
  • > SMILES & SELFIES Processing

Data Tools & CI/CD

  • > Streamlit Interactive Web Applications
  • > Plotly, Matplotlib, Seaborn Visualization
  • > Docker Containerization
  • > GitHub Actions CI/CD Automated Pipelines
  • > R Statistical Programming & Excel
  • > Performance Metrics Evaluation (RMSE, R², ROC-AUC)

Clinical & Regulatory

  • > Pharmacovigilance & ADR Reporting
  • > Drug-Drug Interaction Screening
  • > Antibiotic Stewardship Programs
  • > ICH Good Clinical Practice (GCP)
  • > Clinical Protocol Audit & Compliance
  • > Root Cause Analysis & Patient Safety
Career Milestones

Professional Experience

JANUARY 2026 – SEPTEMBER 2026

Student Research Associate

Centre for Discoveries in Life Sciences (DiLS), Coventry University, UK

Engineered an automated Python/RDKit cheminformatics pipeline for high-throughput hit identification, curating and processing 18,000+ ChEMBL compounds screening partitions for AI-driven Adenosine receptor classification. Led GLP-1R fragment docking studies.

JULY 2023 – PRESENT

Founder

Medisure Health Tech LLP, Ahmedabad, India

Developed smart medication-strip dispenser awarded Indian Patent No. 596535 for "An Automated Pill Dispensing Box". Secured INR 1.5L SSIP government grant and finished as finalist in Gujarat Healthcare Hackathon.

SEPTEMBER 2024 – JUNE 2025

Clinical Pharmacist Intern

GMERS Hospital, Sola, Ahmedabad, India

Audited clinical protocols across inpatient departments, flagging 50+ deviations. Designed root-cause checklists and analyzed antibiotic prescribing patterns supporting a 7% de-escalation initiative.

JUNE 2023 – DECEMBER 2024

Clinical Operations Associate

Navkar Clinic, Gandhinagar, India

Administered 200+ IV/IM/SC/ID injections across acute care settings with full compliance to patient safety protocols. Screened high-risk prescriptions for drug-drug interactions.

Academic Degrees

University Credentials

MSc Pharmacology & Drug Discovery

Coventry University, United Kingdom

DISTINCTION

September 2025 – September 2026

Dissertation: "In Silico Fragment-Based Identification of Low-Molecular-Weight GLP-1 Receptor Binders by Molecular Docking and Hydrogen Bond Analysis"

Doctor of Pharmacy (PharmD)

A-One Pharmacy College, Gujarat Technological University, India

9.02 / 10

August 2019 – June 2025

6-year clinical doctorate including 1-year intensive hospital residency covering pharmacotherapy and clinical pharmacology.

Complete Verified Qualifications

Professional Certifications

Pharmaceutical Commercialization
Pfizer Molecule to Market Job Simulation Forage (Nov 2025) · Health economics, marketing dynamics & global go-to-market strategies
VERIFIED
Clinical Regulatory Standard
ICH Good Clinical Practice (GCP) The Global Health Network · International clinical trial compliance and protocols
VERIFIED
Trial Network Certification
Good Clinical Practice (GCP) NIDA Clinical Trial Network · Trial governance, subject protection & audit readiness
VERIFIED
Bioethics Standard
Ethics Review of Health Research ICMR-NIE · Institutional review boards, participant ethics & regulatory compliance
VERIFIED
Academic Publishing
Scientific Writing in Health Research NIE-CER · Biomedical manuscript authorship, peer-review standards & data synthesis
VERIFIED
Healthcare Operations
General Practice & Mental Health Care NHS UK · Primary clinical triage, patient management & mental healthcare guidelines
VERIFIED
Emergency Response
CPR and First Aid Training World Health Organization (WHO) · Basic life support, trauma care & resuscitation
VERIFIED
Academic Endorsements

Academic & Research Supervisors

Faculty mentors and principal investigators guiding my computational and pharmacological research.

GD

Dr. Giuseppe Deganutti

Research Supervisor / Principal Investigator

Assistant Professor in Computational Medicinal Chemistry
Centre for Discoveries in Life Sciences (DiLS)
Coventry University, United Kingdom

ad5288@coventry.ac.uk
MC

Dr. Michelle Clare

Course Director & Academic Supervisor

Senior Teaching Fellow & Course Director
MSc Pharmacology & Drug Discovery
Coventry University, United Kingdom

ad1657@coventry.ac.uk