Laboratory of Mathematical Chemistry

01/08/2025

We're thrilled to announce the release of new versions of TIMES (v.2.34.1) and CATALOGIC (v.2.18.1) software! This update includes some important improvements, such as:
🔸 QPRF-related improvements:
▪️ Filtering the analogues supporting prediction with the
profilers available in QSAR Toolbox. Reporting the obtained results
▪️ Modifications of the report
🔸 QAF-related improvements:
▪️ Transfer TIMES/CATALOGIC predictions generated in Toolbox to IUCLID
▪️ Automatically fulfilled fields in IUCLID (through Toolbox)
▪️ Transfer QPRF from the TIMES/CATALOGIC model to IUCLID (as an attachment)
🔸 A new 2D parameter (Exact mass) could be calculated for parents and/or simulated metabolites; the results could be further included in different reporting formats
🔸 Import of documented metabolism information in QSAR Toolbox v.4.8

We're confident these changes will make the OASIS users experience even better!

See the full list with new features/updates in:
👉 TIMES -https://oasis-lmc.org/media/92340/WhatnewTIMES2341.pdf
👉 CATALOGIC -https://oasis-lmc.org/media/92389/WhatnewCATALOGIC5181.pdf

11/06/2025

We were proud to represent LMC at the 21st International Workshop on QSAR in Environmental and Health Sciences (QSAR 2025), held at the Istituto Mario Negri in Milan, from June 3–6.

Our team — Atanas Chapkanov, Petko Petkov, Ksenia Gerova, Irina Dermen, and Chanita Kuseva — joined over 120 participants from leading research and scientific groups across Europe, Asia, and North America.

A big thank you to Alessandra Rossario and her team for the excellent organization of the event!

We had the opportunity to present our latest developments, including:
• Kinetic considerations in QSAR modeling
• Evaluation of HTEs and the role of simulated metabolism
• Updates to the Cramer classification scheme
• Integration of the ERC risk classification scheme in the QSAR Toolbox
• Uncertainty assessment of RDT classification
• Metabolic precursors of NNA and their potential carcinogenic potency

LMC also showcased its software platforms — TIMES, CATALOGIC, METAPATH, and QSAR Toolbox — at our exhibition booth, which drew strong interest from attendees eager to learn more about our ongoing modeling innovations.

Looking forward to continued collaboration and sharing knowledge in the field of computational toxicology!

06/12/2024

Are you waiting for the next Toolbox training? 🤔
Learn about the basic and advanced Toolbox functionalities and practice with plenty of different case studies and exercises together with the Toolbox developers! 💡

The next dates for the training courses are:
- Basic - January 16-17, 2025
- Advanced - January 20-23, 2025

Our team of tutors has vast amounts of training and assessment experience, and knows best the functionalities of the Toolbox. After this course, you will be able to interact with the system by asking questions, interpreting its answers, creating new knowledge and justifying your solutions based on its functionalities.
For more information visit - https://reachmonitor.org/

04/06/2024

Как in silico експериментите заместват тестовете върху животни? - интервю на БНР с д-р Петко Петков

Лабораторията по математическа химия изработва модели за прогнозиране на вредни за човека и околната среда токсикологични...

23/05/2024

Great news! 📢
A new paper for in silico predictions of higher tier endpoints based on the relationship between the parent and its metabolites is already published! The paper is a result of a lot of efforts and scientific discussions.
It includes a novel prediction approach for calculation of the parent dose considering predicted quantitative metabolic information, reactivity and data for metabolites. The result for one of the real case studies, described in the paper, was verified by appropriate in vivo metabolism and toxicity testing.
https://doi.org/10.1016/j.comtox.2024.100314

22/05/2024

LMC celebrates! 🥳
40th anniversary of the Laboratory of Mathematical Chemistry (LMC) at the University "Prof. Dr. Assen Zlatarov" - Burgas was solemnly celebrated. The President of the Republic of Bulgaria Rumen Radev was a special guest at the official ceremony. During the event, he presented Prof. Mekenyan with the Presidential badge of honor. Professor Mekenyan received many other honors and awards as well. Among them was the Crystal Prize of Prof. Asen Zlatarov University, awarded by the Chancellor - Prof. Hristo Bozov. For his part, Prof. Mekenyan presented plaques to the honored guests and friends of the laboratory. The celebration continued with an informal cocktail party in the English garden style backyard.
Some of the received video greetings, video and photos can be seen here: https://oasis-lmc.org/news/events/40th-anniversary.aspx

16/10/2023

After the very successful basic and advanced Toolbox training sessions, it`s time to plan the next ones!
Book the following dates in your calendars:
- Toolbox basic training: January 18-19, 2024
- Toolbox advanced training: January 22-25, 2024
and follow the updates on the Reach Monitor`s website to get more details:
https://reachmonitor.org/

04/08/2023

Do you want to know more about QSAR Toolbox and how to use it effectively?
Register for the next training courses in September:
https://reachmonitor.org/

Main topics during the basic training:
- how and when to apply read-across and trend analysis
- estimation of alert performance
- automated and standardized workflows
- exporting information from Toolbox, including "unlocking" of the ECHA REACH database
-Etc.

Main topics during the advanced training:
- Metabolism. Different scenarios for using the metabolic information in Toolbox
- Searching for chemicals/data in IUCLIUD databases
- Logical searching for chemicals/data in the Toolbox databases
- Import/export data from/to IUCLID
- Import of custom knowledge in Toolbox - databases, profilers, (Q)SAR models, automated workflows, etc
- Predicting higher tier endpoints
- Etc.

14/06/2023

SETAC2023 in Dublin, Ireland 🍀
Delighted to see the great interest in the poster on new IATA scheme for screening of PBMT properties of UVCB constituents and their degradation products, presented by Iryna Dermen and a platform presentation on UVCB characterization and selection of representatives by Darina Yordanova 💡

14/06/2023

During QSAR2023 Darina Yordanova Hristiana Ivanova Stela Kutsarova participated with:
Oral presentations:
· Mechanistic approaches for predicting higher tier endpoints
· An automated read-across (RA) workflow for predicting acute oral toxicity (AOT). Uncertainty of the predictions
· Modelling Ames mutagenicity of N-nitrosamines. Kinetic considerations

Poster presentations:
· QSAR model for predicting bioaccumulation of PFAS
· Estimating reliability of simulated metabolism. Application for modeling bioconcentration factor
· Development of an IATA for screening Persistent, Bioaccumulative/Mobile, and Toxic chemicals and their stable degradation products
· Evaluating carcinogenic potential of chemicals using OncoLogic 9TM and OECD QSAR Toolbox

14/06/2023

We are excited to inform you that the new versions of the OASIS TIMES and CATALOGIC software are released! 👨‍💻
Some of the new functionalities include:
✔ Searching in the databases with documented metabolism data.
✔Providing local training sets to support metabolic transformations with documented metabolism data.
✔Metabolism similarity report and export.
✔Batch mode report.
✔Export of metabolic information.

In addition, two new models were developed and implemented in CATALOGIC:
⭕ A new model predicting the bioconcentration factor (BCF) of PFAS.
⭕ A new model predicting the acute aquatic toxicity of Cyprinidae (LC50 96h)

13/04/2023

When is the next QSAR Toolbox training? Coming soon!

Save the dates in May/June 2023 👇
Basic training: 25-26 May, 7:30 - 12:30 CET
Advanced training: 29 May - 01 June, 7:30 - 12:30 CET

The practical examples included in the basic and advanced training sessions will be demonstrated with the new version of QSAR Toolbox - v.4.6!

If you want to get more information on how to register, please contact the organizers - REACH Monitor at