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Polishchuk Pavlo Ph.D., M.Sc.
O mně
I'm a chemoinformatician mainly involved in medicinal chemistry projects of development of new drugs. Author of approaches and open-source software for:
- representation of chemical compounds, their mixtures, quasi-mixtures and chemical reactions for modeling purposes;
- interpretation of QSAR models to retrieve SAR knowledge and use for drug design;
- 3D pharmacophore hashes, ligand-based and MD-based pharmacophore modeling;
- de novo design and structure generation;
- multi-instance learning.
Author of 5 book chapters and more than 50 journal papers.
Research interests: Medicinal and bioorganic chemistry, molecular and drug design, chemoinformatics, machine learning and data mining, programming.
The group page - https://imtm.cz/laboratories/chemoinformatics-and-drug-design?language_content_entity=en
Web-site: http://qsar4u.com
Journals
EasyDock: customizable and scalable docking tool.
Journal of Cheminformatics.
2023,
15(1),
102,
ISSN: 1758-2946,
PMID: 37915072,
Multi-Instance Learning Approach to the Modeling of Enantioselectivity of Conformationally Flexible Organic Catalysts.
Journal of Chemical Information and Modeling.
2023,
ISSN: 1549-9596,
PMID: 37902548,
Books & book chapters
Multi-instance Learning for Structure-Activity Modeling for Molecular Properties,
1.vyd,
Kazan,
Springer,
2021,
7,
62-71,
Dedication: RFMEFI57518X0177,
ISBN: 978-3-030-39574-2,
The Cross-Interpretation of QSAR Toxicological Models,
1.vyd.,
Springer, Cham,
2020,
262-273,
ISBN: 978-3-030-57820-6,
Structural, Physicochemical and Stereochemical Interpretation of QSAR Models Based on Simplex Representation of Molecular Structure,
1st,
Springer International Publishing,
2018,
4,
107-147,
ISBN: 978-3-319-56849-2,
Postdoctoral mentorship
Doctoral mentorship
Matveieva Mariia
Automatic mining of relationships between structure and activity in chemical databases
Stav:
Absolvoval od 2016 do 2022.
Ivanova (Nikonenko) Aleksandra
In silico design of compounds with desired properties
Stav:
Probíhající od 2019.
Master mentorship
Švec Dávid
Data-driven optimization of compound properties and exploration of a chemical space
Stav:
Absolvoval od 2016 do 2019.
Open positions
| Projekt: | Postdoctoral fellow/Researcher |
|---|---|
| Vedoucí: | Polishchuk Pavlo Ph.D., M.Sc. |
| K dispozici: | 1 |
| Určeno pro: | Postdoktorandské studium |
| Souhrn: |
The group of chemoinformatics and drug design at the Institute of Molecular and Translational Medicine, Faculty of Medicine and Dentistry, Palacky University in Olomouc, Czech Republic (https://imtm.cz/laboratories/chemoinformatics-and-drug-design) seeks for a postdoctoral fellow with experience in chemoinformatics and programming. The primary objective of the group is development of new computational approaches and software tools in drug design and their application in medicinal chemistry projects on hit/lead identification/optimization and target identification. The successful candidate will be mainly involved into the project on de novo fragment-based drug design and optimization. He/she will implement new and improve existing tools and approaches, validate them retrospectively and apply those tools in ongoing medicinal chemistry projects conducting at our institution in close collaboration with medicinal chemists and biologists. The candidate can be involved in other research projects depending on his/her experience and skills. The formal requirements: PhD in chemistry, chemoinformatics, computer science or related fields or 3 years of experience in relevant fields experience with molecular docking/pharmacophore modeling/machine learning knowledge of RDKit good Python programming skills and experience in software development data analysis skills basic medicinal chemistry knowledge is a plus good publication record excellent writing and spoken English The position will be opened for 2-3 years with a possibility of extension. Informal inquiries as well as applications, including curriculum vitae and bibliography, cover letter describing candidate research interests and past accomplishments should be sent via email to pavlo.polishchuk@upol.cz. |
| Projekt: | Multi-instance learning in chemoinformatics |
|---|---|
| Vedoucí: | Polishchuk Pavlo Ph.D., M.Sc. |
| K dispozici: | 1 |
| Určeno pro: | Doktorské studium |
| Souhrn: | 1 place in full-time study |
| Projekt: | Modeling of biologically active compounds based on ligands and structure |
|---|---|
| Vedoucí: | Polishchuk Pavlo Ph.D., M.Sc. |
| K dispozici: | 1 |
| Určeno pro: | Doktorské studium |
| Souhrn: | 1 place in full-time study |
| Projekt: | Explainable artificial intelligence in chemoinformatics |
|---|---|
| Vedoucí: | Polishchuk Pavlo Ph.D., M.Sc. |
| K dispozici: | 1 |
| Určeno pro: | Doktorské studium |
| Souhrn: | 1 place in full-time study |
| Projekt: | Chemoinformatic approaches to drug design based on fragments |
|---|---|
| Vedoucí: | Polishchuk Pavlo Ph.D., M.Sc. |
| K dispozici: | 1 |
| Určeno pro: | Doktorské studium |
| Souhrn: | 1 place in full-time study |
| Projekt: | Ligand- and structure-based modeling of biologically active compounds |
|---|---|
| Vedoucí: | Polishchuk Pavlo Ph.D., M.Sc. |
| K dispozici: | 1 |
| Určeno pro: | Doktorské studium |
| Projekt: | Development of 3D pharmacophore signatures and their application in anticancer drug design |
|---|---|
| Vedoucí: | Polishchuk Pavlo Ph.D., M.Sc. |
| K dispozici: | 1 |
| Určeno pro: | Doktorské studium |
| Projekt: | De novo design of compounds for protein targets |
|---|---|
| Vedoucí: | Polishchuk Pavlo Ph.D., M.Sc. |
| K dispozici: | 1 |
| Určeno pro: | Bakalářské studium |
| Souhrn: | - |
| Projekt: | Novel 3D pharmacophore representation for machine learning |
|---|---|
| Vedoucí: | Polishchuk Pavlo Ph.D., M.Sc. |
| K dispozici: | 1 |
| Určeno pro: | Magisterské studium |
| Projekt: | Computationally guided optimization of compound properties |
|---|---|
| Vedoucí: | Polishchuk Pavlo Ph.D., M.Sc. |
| K dispozici: | 1 |
| Určeno pro: | Magisterské studium |
| Projekt: | Applicability domains in machine learning modeling |
|---|---|
| Vedoucí: | Polishchuk Pavlo Ph.D., M.Sc. |
| K dispozici: | 1 |
| Určeno pro: | Magisterské studium |
| Projekt: | Fragment-based de novo design using pharmacophore models |
|---|---|
| Vedoucí: | Polishchuk Pavlo Ph.D., M.Sc. |
| K dispozici: | 1 |
| Určeno pro: | Magisterské studium |