Assistant Professor | Founder CADD Facility & Research Group Simulate • Innovate • Cure
At the Intersection of ML/AI, Computational Chemistry, and Drug Design
Profile
Established the Computer-Aided Drug Design Facility at BZU to support graduate research in molecular docking, molecular dynamics, quantum chemistry and virtual screening.
Principal investigator of the in-silico research group at BZU.
Supervising doctoral and graduate scholars in AI/ML, computer-aided drug design, molecular modeling, quantum chemistry, and computational chemistry.
Research Focus
DFT, TDDFT, ab initio modeling, excited states and spectroscopy.
Virtual screening, lead optimization, ADMET and structure-guided therapeutic design.
Binding pose prediction and interaction mapping across therapeutic targets.
GROMACS, OpenMM and QM/MM trajectory analysis for stability and mechanism.
Scikit-Learn and TensorFlow workflows linking descriptors with activity and properties.
Azo-benzene photoswitches, carbon dots, AIE polymers and bioactive compound modeling.
Publications
Selected recent papers from the publication library.
Publication · 2026
Abstract Psoriasis is skin inflammation caused by an immune system dysfunction,...
Publication · 2026
Publication · 2026
Publication · 2026
Research
Recent research notes and scientific themes.
Research · May 2026
Optical and charge-transfer behavior in metals, carbon dots, AIE polymers and advanced photophysical materials.
Research · May 2026
Deep learning, ADMET calculations, DFT and DFTB methods for new and existing drugs, phytochemicals and therapeutic hit p...
Research · May 2026
Computer simulation of azo-benzene derived molecular photo-switches in proteins such as dihydrofolate reductase for canc...
Publications
Recent papers with journal details, DOI links where available, and citation counts stored in the site database.
View publicationsScientific Reports · 2026
Nosheen Naseer, Sairah Hafeez Kamran, Misbah Sultana, Saiqa Ishtiaq, Farhan Siddique, Muhammad Farhan Sohail, M. Ismail Mastoi
View on Google ScholarRSC advances 16 (13), 12100-12118 · 2026
F Noreen, MI Shoukat, I Imran, F Siddique, S Nadeem, MA Ismail, X Zhao, ...
View on Google ScholarJournal of Computational Biophysics and Chemistry 25 (02), 185-211 · 2026
M Bashir, S Khan, F Siddique, R Fatima, N Harun, N Nisar
View on Google ScholarUpdates
Research updates and announcements.
News · Jul 01, 2026
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For academic correspondence, supervision inquiries and research collaboration, contact Dr Siddique through the details listed on this site.
Milestones
Assistant Professor at BZU
Postdoctoral research appointment, LiU Sweden
Postdoctoral research appointment, TTU USA
Research assistant role in computational chemistry, SPST, TJU China
Ph.D. School of Pharmaceutical Science and Technology (SPST), Tianjin Univeristy (TJU) China
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