Multidrug resistance protein P-gp interaction with nanoparticles (fullerenes and carbon nanotube) to assess their drug delivery potential: a theoretical molecular docking study. - Sergey Shityakov; Carola Förster (Int. J. Comput. Biol. Drug Des., 2013)

Analysing molecular polar surface descriptors to predict blood-brain barrier permeation. - Sergey Shityakov; Winfried Neuhaus; Thomas Dandekar; Carola Förster (Int. J. Comput. Biol. Drug Des., 2013)

Characterization, in Vivo Evaluation, and Molecular Modeling of Different Propofol-Cyclodextrin Complexes To Assess Their Drug Delivery Potential at the Blood-Brain Barrier Level. - Sergey Shityakov; Ramin Ekhteiari Salmas; Serdar Durdagi; Ellaine Salvador; Katalin Pápai; Maria Josefa Yáñez-Gascón; Horacio Pérez Sánchez; István Puskás; Norbert Roewer; Carola Förster; Jens-Albert Broscheit (J. Chem. Inf. Model., 2016)

In silico investigation of propofol binding sites in human serum albumin using explicit and implicit solvation models. - Sergey Shityakov; Norbert Roewer; Carola Förster; Jens-Albert Broscheit (Comput. Biol. Chem., 2017)

Modeling of shotgun sequencing of DNA plasmids using experimental and theoretical approaches. - Sergey Shityakov; Elena Bencurova; Carola Förster; Thomas Dandekar (BMC Bioinform., 2020)

In-silico analysis of non-synonymous single nucleotide polymorphisms in human β-defensin type 1 gene reveals their impact on protein-ligand binding sites. - Muhammad Mazhar Fareed; Sana Ullah; Shan Aziz; Todd Axel Johnsen; Sergey Shityakov (Comput. Biol. Chem., 2022)

Ergodicity Breaking and Self-Destruction of Cancer Cells by Induced Genome Chaos. - Sergey Shityakov; Viacheslav Kravtsov; Ekaterina V. Skorb; Michael Nosonovsky (Entropy, 2024)

Quantifying pleiotropy through directed signaling networks: A synchronous Boolean network approach and in-silico pleiotropic scoring. - Muhammad Mazhar Fareed; Sergey Shityakov (Biosyst., 2025)