Georgiy Andreev

CompChem/StructBio/Software Engineer

Abu Dhabi, UAE, GMT+4

About

I have a proven track record of participating in research projects in Structural Biology and Computational Chemistry with global collaborators. My experiences have deepened my understanding of the community's need for responsive, robust, and scalable scientific software, a challenge I have enthusiastically met as Lead Developer for Alchemistry in Chemistry42. Currently, I work primarily with Python and Rust. I do scientific illustrations and renders. I love proteins and small molecules; I want to believe the feeling is mutual

Work Experience

2019 - 2023

>VSBG

Student → Alumnus

Lab
I developed computational methods for rational enzyme design under Dr. Golovin A.V.'s guidance. I also created hybrid molecular mechanics and machine-learning methods for protein-ligand binding affinity estimation and guided generative modeling of binders
2020 - 2022

InSilico Medicine

Structural Biologist

Research
Drug Discovery
Took part in developing ISM001-055, a first-in-class small molecule inhibitor for treating IPF (Phase 2). I supported two internal drug discovery projects and three external collaborations by providing valuable insights into the mechanisms of action of small molecules and their interactions. Additionally, I developed a platform to track the results of internal ADMET assays
2020 - Current

InSilico Medicine

Alchemistry Lead Developer

Development
Delivered Alchemistry, a physics-based Hit-to-Lead optimization and Prioritization platform based on binding free energy calculations. It achieves state-of-the-art accuracy of 1.5 kcal/mol across a wide range of targets at a fraction of the cost of traditional methods. The platform is integrated into Chemistry42 SaaS, which is used for designing internal preclinical candidates, as well as by several biopharmaceutical companies

Education

2017 - 2023

Lomonosov Moscow State University

Master's degree in Bioengineering and Bioinformatics

Languages

Python
Rust
C++
JS/TS
English
Russian
Chinese
Georgian

Skills

Molecular Modeling
Refinement
Docking
Bioinformatics
MM/QM/ML Biosimulations
Enhanced Sampling
Drug Design
Chemoinformatics
Generative Models
Graph Neural Networks
Geometric Deep Learning
Active Learning
Predictive Models
MLOps
Docker
Kubernetes
AWS
Version Control
CI/CD
Neo4j
NoSQL
Product Lifecycle
Seaborn
Plotly
Dash
PyMOL
Mol*
VIAMD
ChimeraX
NGLView
Blender
Problem-Solving
Presentation
Teamwork
Adaptability
Communication

Projects

Alchemistry

SOTA Alchemical free energy calculations for drug discovery

OpenMM
RDKit
OpenFF-toolkit
PyTorch
ray
Neo4j

ISM001-055

AI-discovered drug now in Phase 2 clinical trials for IPF. A team I was part of has played a significant role in reaching this milestone

GROMACS
AMBER
Plumed
MOE
DFTB+

Generative Hit-Opt with Alchemistry

My thesis project, a diffusion-based generative model for small molecule design with a focus on optimizing binding affinity in an Active Learning Cycle

PyG
OpenMM
OpenFF-toolkit

Result Tracker

An internal dashboard for tracking, visualizing, and analyzing the results of ADMET assays

Plotly/Dash
React
Node.js

Colabind

A Cloud-based approach for prediction of binding sites with CG cosolvent simulations

GROMACS
xtb
JAX
Martini Force Field
MDAnalysis

YoungFace - Winners of LongHack 2022

In a span of few weeks we have developed a foundation pipeline for identifying sking-aging related targets and generating natural-like hits

GROMACS
MOE
Generative Diffusion

NN-Enhanced ABFE

A hybrid ML/MM approach for binding free energy calculations with ANI2x neural network potentials

OpenMM-Torch
PyTorch
Plumed
RDKit

CNNs for Enzymes

Exploratory research project on the applicability of CNNs for enzyme activity prediction

GROMACS
TensorFlow
Rosetta

References

Prof. Dr. Andrey V. Golovin

My supervisor at the >VSBG lab

Title:
Principal Investigator
Contact:
golovin.andrey@gmail.com
Company:
MSU

Vladimir Aladinskiy

My direct manager at InSilico Medicine

Title:
Head of Computational Chemistry
Contact:
vladimir@insilicomedicine.com
Company:
InSilico Medicine

Contacts and Links

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