Alexander Zhigalin Email & Phone Number

New York, United States

Working on deep learning models for DNA-encoded libraries (DEL), ligand-protein binding, and pocket identification.

Toronto, Ontario, Canada

Conducted a literature review on using deep generative models and reinforcement learning to generate small molecule binders based on the protein 3D information. Developed an RL-based approach to molecular design, experimentally demonstrated its validity and scalability."Scalable Fragment-Based 3D Molecular Design with Reinforcement Learning" - co-first authorship with Daniel Flam-Shepherd. Preprint: arxiv.org/abs/2202.00658.

New York, United States

Constructed and optimized deep learning models for predicting the uncertainty in Free Energy Perturbations (FEP) from molecular structures to optimize the FEP simulation network building. Designed a method for breaking down the difficult morphing FEP simulations into easier ones through interpolation between small molecules using deep generative models. Experimented with various features and deep architectures (VAEs, GNNs, RNNs) to design an optimal model.

Kenilworth, New Jersey, United States

Participated in a novel Gram-negative antibiotic discovery and optimization project, analyzed the structure-activity relationship using medicinal chemistry software, and enumerated screening libraries. Docked virtual libraries and searched for new optimization directions. Took courses in medicinal chemistry and related topics. Attended seminars covering the drug development process and modern drug discovery approaches.

Cambridge, Massachusetts

Took part in making novel antibody-drug conjugates for cancer therapy. Collaborated on synthesizing the warhead (trioxacarcin and its derivatives) and various linkers.

Cambridge, Ma

Led 1-hour daily sections for 17 undergraduates, graded exams every week, and facilitated office hours. Organized a weekly optional 5-hour retrosynthesis workshop to expose interested students to more advanced synthesis problems and spark their interest in organic chemistry. Presented and explained the total synthesis of strychnine to a group of students from the workshop.

Cambridge, Ma

Synthesized hexanuclear iron clusters to study their electromagnetic properties. Synthesized the most electron-deficient ligand to determine the limits of cluster formation.

Master Of Arts - Ma, Chemistry

Concurrent Master's degree in Chemistry

Bachelor Of Arts - Ba, Chemistry And Computer Science

Joint Bachelor's degree in Chemistry and Computer Science with a secondary in Statistics