Ivan Sergeyev Email & Phone Number

Boston, Massachusetts, United States

Boston, Massachusetts, United States

AI-accelerated Drug Design Developer: Led efforts to develop novel generative AI pipelines for drug discovery at ROME by developing new, cloud-based codebases for ease of scaling, in addition to leveraging available open-source packages. Implemented generative-AI-based lead generation for multiple active discovery programs.Computational Chemistry Project Lead: Spearheaded modeling and rational design efforts for multiple projects focused on difficult-to-drug targets (LINE-1, others) implicated in repeat element biology: full computational chemistry workflow, from hypothesis generation to SAR and lead optimization.o Modeled protein-ligand and protein-protein interactions for large virtual screening campaigns.  Modeled variety of on-target and off-target interactions for subsequent screening.  Developed custom models in LiveDesign, designed for ease-of-use by medicinal chemists.  Worked with program leads to tailor computational chemistry strategy to each individual project, maximizing use of available resources to maximally accelerate hit-to-lead efforts.  Implemented automated docking algorithms for rapid identification of interesting compounds.o Implemented molecular-dynamics-based screening campaigns for difficult targets.  Molecular dynamics can reveal non-obvious structure-function relationships in cases where simpler techniques (i.e. docking) can fail.o Interfaced with Medicinal Chemistry to assess ideas, prioritize development of new chemical matter.o Analyzed patent and research literature for promising chemical matter. o Participated in selection and screening of new targets, inception of new programs.o Led strategic reviews to assess existing computational capabilities, helped guide expansion efforts where necessary to achieve strategic objectives.

Cambridge, Massachusetts, United States

Materials Science & Design Fellow: Spearheaded CADD efforts to incorporate advanced AI/ML workflows for several discovery programs from early stages (structure-based and ligand-based design as well as lead optimization though generative algorithms). o Performed protein-ligand interaction modeling and ligand optimization in an integrated cycle, utilizing inputs from rational design principles alongside machine learning approaches.  Developed, benchmarked, and implemented custom machine learning algorithms, incorporating molecular docking, MD, chemical property prediction, and limited free energy perturbation to guide efficient learning of ML generative algorithms (using the Reinvent framework & others).  Developed customized scoring functions to guide lead optimization for multiple target classes.  Developed ML predictive models for ADME, off-target liabilities, and other efficacy parameters.o Liaised with synthesis teams to efficiently evaluate lead candidates in silico and thus prioritize resources.NMR Site Lead/SME, Early Development: NMR site leader and subject matter expert, interfacing with discovery synthesis, lead optimization, and pre-clinical optimization to address structural and functional questions in early pharmaceutical development. o Lead developer for automation/streamlining efforts within the analytical organization.o Developed methods for automated in silico prediction of NMR parameters and conformational ensembles to streamline and improve the accuracy of automated small molecule characterization.o Elucidated 3D structures of small and large molecules and their complexes via multidimensional NMR.o Led structural and mechanistic studies of lipid nanoparticle (LNP)-based drug formulations.o Developed methods for accurate prediction of ADME properties using analytical assay data.

Billerica, Ma

Work with global customers to tailor applications to specific needs; develop novel applications and methods for solid-state DNP spectroscopy; spearhead efforts and collaborations to introduce DNP technology for pharmaceutical samples; oversee and participate in hardware development, including user interface design, programming, and automation; author scientific publications; collaborate on scientific research; demo DNP instrumentation for customers; prepare scientific reports as well as application notes and webinars; present work at conferences; maintain NMR instrumentation.

Maintained SSNMR instrumentation and training program; oversaw installation of dynamic nuclear polarization spectrometer and related systems; led efforts in DNP-SSNMR sample optimization; performed scientific research; authored scientific publications.Research Projects:• DNP-enhanced SSNMR; distances from TEDOR DNP-SSNMR spectra as structural restraints; structural virology by SSNMR• Advanced homo- and hetero-nuclear dipolar recoupling/decoupling schemes for SSNMR studies of biomolecular hydration water• Methodology development for increasing resolution in quadrupolar nuclei• Protein dynamics in whole tissue samples by SSNMR

Philadelphia, Pennsylvania, United States

Phd, Chemistry

Bachelor Of Science - Bs, Biochemistry

Education record