π Hi there! I'm Sergei Nikolenko, a medicinal chemist deeply involved in computer-aided drug design. My passion lies in advancing molecular modeling and cheminformatics, using innovative technology to tackle intricate issues in the fields of medicine and pharmacology.
π Explore my projects | Review my resume
My technical expertise spans a wide array of tools and programming languages, enabling me to address diverse challenges in my field:
- Programming Languages:
- Python: A versatile tool for data analysis, molecular modeling, and machine learning tasks.
- Molecular Modeling & Chemistry:
- RDKit, Chemprop, ACE, DeepMD, BioPython
- Molecular Dynamics: GROMACS, LAMMPS, Vina
- Quantum Chemistry: MOPAC, ORCA, VASP
- Machine Learning & Data Science:
- Frameworks: PyTorch, TensorFlow
- Libraries: scikit-learn, Cat/XGBoost, cuml, cudf
- Data Handling: NumPy, Pandas
- Utilities:
- Job Scheduling: SLURM, screen
- Scripting: Bash scripts for streamlining processes
My career has been marked by numerous projects that not only posed significant challenges but also contributed to the field's advancement:
- Molecular Reactivity Prediction:
- Pioneered the use of graph convolutional networks for the prediction of chemical reactivity and Fukui indices.
- Blood-Brain Barrier Penetration:
- Applied cheminformatics techniques to predict the ability of small molecules to penetrate the BBB, a critical factor in CNS drug development.
Additionally, my scientific endeavors include:
- Material Search & Structural Bioinformatics:
- Conducted research on the structure and properties of molecular co-crystals and metal alloys, employing advanced molecular modeling systems.
- Investigated receptor/ligand interactions through molecular docking and dynamics, contributing valuable insights to the field.
I am a proactive member of the scientific community, dedicated to continuous learning and knowledge sharing:
- Languages: Fluent in English (Upper-Intermediate) and Russian (native), enabling effective international collaboration.
- Kaggle: Achieved Expert status through active participation in data science competitions, honing my skills in real-world challenges. View my Kaggle profile
Interested in my work or considering collaboration? Here's how you can reach me:
- Project Portfolio: Explore my projects
- Detailed Resume: Review my resume
I'm always eager to explore new opportunities and ideas within medicinal chemistry and related domains. Feel free to get in touch!