Vasanthanathan Poongavanam
Researcher at Department of Chemistry - BMC; Organic Chemistry; Kihlberg group
- E-mail:
- vasanthanathan.poongavanam@kemi.uu.se
- Visiting address:
- Husargatan 3
752 37 Uppsala - Postal address:
- Box 576
75123 Uppsala
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Research
Research focuses on applying computational chemistry and artificial intelligence methods to drive drug discovery projects, in particular for understanding the molecular properties of molecules beyond the Ro5 space, including macrocycles and PROTACs.
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
- Exploring the chemical space of orally bioavailable PROTACs (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)
All publications
Articles
- Exploring the chemical space of orally bioavailable PROTACs (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)
- Conformation of the Macrocyclic Drug Lorlatinib in Polar and Nonpolar Environments (2019)
- Computational Modeling Explains the Multi Sterol Ligand Specificity of the N-Terminal Domain of Niemann-Pick C1-Like 1 Protein (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)
Conferences
