Vasanthanathan Poongavanam
Researcher at Department of Medicinal Chemistry; Preparative Medicinal Chemistry
- E-mail:
- vasanthanathan.poongavanam@scilifelab.uu.se
- Visiting address:
- Uppsala Biomedicinska Centrum, BMC, Husarg. 3
- Postal address:
- Box 574
751 23 UPPSALA
Researcher at Department of Cell and Molecular Biology; Computational Biology and Bioinformatics
- Visiting address:
- Husargatan 3
752 37 Uppsala - Postal address:
- Box 596
751 24 UPPSALA
Researcher at Department of Cell and Molecular Biology; Computational Biology and Bioinformatics
- Visiting address:
- Husargatan 3
752 37 Uppsala - Postal address:
- Box 596
751 24 UPPSALA
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Short presentation
Docent in Chemistry (2024) from Uppsala University and PhD in Computational Chemistry (2010) from the University of Copenhagen. Currently employed as a Computational Chemist at the DDD platform, SciLifeLab, Uppsala (https://www.scilifelab.se/platforms/ddd). Research interests focus on applying computational chemistry and artificial intelligence to accelerate drug discovery. He has authored more than 70 scientific publications, edited three books, and contributed chapters to four others.
Keywords
- artifical intelligence
- binding free energy calculations
- computational chemistry
- computer aided drug discovery
- dna-encoded libraries
- drug discovery and development platform scilifelab
- predictive modeling
- scilifelab
Biography
Previous Positions:
Forskare:
- Department of Chemistry-BMC, Uppsala University (2020-2024)
Postdoctoral Positions:
- Department of Chemistry-BMC, Uppsala University (2016-2020)
- Department of Physics, Chemistry and Pharmacy, University of Southern Denmark (2013-2015)
- Department of Medicinal Chemistry, University of Vienna, Austria (2010-2011)
Education:
- Docent in Chemistry, TekNat, Uppsala University (2024)
- PhD in Computational/Medicinal Chemistry, University of Copenhagen (2010)
Research
Research focuses on applying computational chemistry and artificial intelligence methods to drive drug discovery projects.
Publications
Selection of publications
- Conformational Sampling of Macrocyclic Drugs in Different Environments (2018)
- Opportunities and guidelines for discovery of orally absorbed drugs in beyond rule of 5 space (2018)
- Integrative approaches in HIV-1 non-nucleoside reverse transcriptase inhibitor design (2018)
- Impact of Dynamically Exposed Polarity on Permeability and Solubility of Chameleonic Drugs Beyond the Rule of 5 (2018)
- Toward the Design of Molecular Chameleons (2018)
Recent publications
- A membrane permeability database for nonpeptidic macrocycles (2025)
- Exploring the chemical space of orally bioavailable PROTACs (2024)
- Advances in molecular glues (2024)
- Beware of extreme calculated lipophilicity when designing cyclic peptides (2024)
- Molecular chameleons in drug discovery (2024)
All publications
Articles
- A membrane permeability database for nonpeptidic macrocycles (2025)
- Exploring the chemical space of orally bioavailable PROTACs (2024)
- Advances in molecular glues (2024)
- Beware of extreme calculated lipophilicity when designing cyclic peptides (2024)
- Molecular chameleons in drug discovery (2024)
- Discovery of a Series of Macrocycles as Potent Inhibitors of Leishmania Infantum (2024)
- Molecular Insights from Spectral and Computational Studies on Crystalline and Amorphous Telmisartan (2024)
- Hydrophobic tagging of small molecules (2024)
- Macrocycles in Drug Discovery?Learning from the Past for the Future (2023)
- Predictive Modeling of PROTAC Cell Permeability with Machine Learning (2023)
- Simulation Reveals the Chameleonic Behavior of Macrocycles (2023)
- Going Viral (2023)
- Linker-Dependent Folding Rationalizes PROTAC Cell Permeability br (2022)
- PROTAC cell permeability and oral bioavailability (2022)
- Enhancing preclinical drug discovery with artificial intelligence (2022)
- Solution Conformations Shed Light on PROTAC Cell Permeability (2021)
- Cell Permeability of Isomeric Macrocycles (2021)
- Mining Natural Products for Macrocycles to Drug Difficult Targets (2021)
- Steering New Drug Discovery Campaigns (2021)
- Solution Conformations Explain the Chameleonic Behaviour of Macrocyclic Drugs (2020)
- Solubility prediction in the bRo5 chemical space (2020)
- Predicting the permeability of macrocycles from conformational sampling – limitations of molecular flexibility (2020)
- Drug Syntheses Beyond the Rule of 5 (2020)
- Macrocyclic Peptides Uncover a Novel Binding Mode for Reversible Inhibitors of LSD1 (2020)
- Molecular design opportunities presented by solvent-exposed regions of target proteins (2019)
- Conformation of the Macrocyclic Drug Lorlatinib in Polar and Nonpolar Environments (2019)
- Overview of Recent Strategic Advances in Medicinal Chemistry (2019)
- Structure-guided approach identifies a novel class of HIV-1 ribonuclease H inhibitors (2018)
- Conformational Sampling of Macrocyclic Drugs in Different Environments (2018)
- Opportunities and guidelines for discovery of orally absorbed drugs in beyond rule of 5 space (2018)
- Integrative approaches in HIV-1 non-nucleoside reverse transcriptase inhibitor design (2018)
- Impact of Dynamically Exposed Polarity on Permeability and Solubility of Chameleonic Drugs Beyond the Rule of 5 (2018)
- Toward the Design of Molecular Chameleons (2018)