👋 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.

🌐 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!