2024.03.18 · By Afnan Sultan
Afnan attended the first occurrence of the NLP in Biology and Chemistry Symposium on March, 18th which was held at Bern University, Switzerland. She presented a 10 minutes talk about her latest work on reviewing the transformer models for molecular property prediction. The work was in collaboration with BASF, and a pre-print can be found here.
2024.03.01 · By Yanyuan Zhang
Yanyuan holds a Bachelor’s degree in Bioinformatics from Université Claude Bernard Lyon 1 and a Master’s degree in Bioinformatics from Université Paris Cité. Joining us as a PhD student in March 2024, Yanyuan will contribute on the Ratar project, focusing on developing innovative methods for binding site comparison.
2024.01.02 · By Hamza Ibrahim
Starting the new year by publishing a paper Hit Optimization by Dynamic Combinatorial Chemistry on Streptococcus pneumoniae Energy-Coupling Factor Transporter (ECF)-PanT. We had a great collaboration with the Helmholtz Institute for Pharmaceutical Research Saarland (HIPS), identifying potential hits for energy-coupling factor (ECF) transporters by computationally analyzing the binding pocket using molecular dynamics simulations. Thanks to the great collaboration on this project — we’re looking forward to discovering more hits!
2023.10.01 · By Afnan Sultan
Afnan holds a bachelor’s degree in “biomedical sciences” with specialization in “computational biology” from the University of Science and Technology at Zewail City. She finished her master’s degree in “bioinformatics” at Saarland University. She joined our lab in October 2023 as a PhD candidate in collaboration project with BASF. She will work on the development of deep learning models, especially, transformer models, to predict molecular properties of small molecules and generate molecules with specific non-toxic properties.
2023.10.01 · By Afnan Sultan
Afnan holds a bachelor’s degree in “biomedical sciences” with specialization in “computational biology” from the University of Science and Technology at Zewail City. She finished her master’s degree in “bioinformatics” at Saarland University. She joined our lab in October 2023 as a PhD candidate in collaboration project with BASF. She will work on the development of deep learning models, especially, transformer models, to predict molecular properties of small molecules and generate molecules with specific non-toxic properties.
2023.09.28 · By Katharina Buchthal
We are happy to annouce that Katharina successfully submitted her bachelor thesis ‘Novel Kinase Ligand Generation using Subpocket-Based Docking’. Within this thesis, we developed an approach to automatically and efficiently generated novel kinase inhibitors using the structural information of the protein kinase target of interest. We make use of the prior knowledge about kinase ligands and the information on functional important subpockets/regions of the highly conserved kinase binding pocket. Katharina will continue her work as a student researcher at the Volkamer Lab to refine and improve the pipeline, e.
2023.09.22 · By Paula Linh Kramer
This year’s RDKit user group meeting was held in Mainz from 20th-22nd of September 2023. We presented the TeachOpenCADD Deep Learning extension at the poster session, in addition to Andrea giving a lightning talk about the project. Michael and Joschka (from Prof. Verena Wolf’s lab) presented their current project Kinodata-3D in a lightning talk. It was a great opportunity to hear about RDKit updates and meet the community.
2023.09.15 · By Paula Linh Kramer
This year’s EUROPIN Summer School on Drug Design was organized by the Pharmacoinformatics research group in Vienna from 10th-15th of September 2023. Floriane and Paula attended and presented the TeachOpenCADD Deep Learning extension at the poster session. In addition, as part of the EUROPIN PhD program, they both gave their introductory talks presenting their current research projects. Floriane talked about her machine learning approach for endocrine activity prediction using morphological fingerprints.
2023.05.29 · By Hamza Ibrahim
We are thrilled to announce the release of TeachOpenCADD Deep Learning (DL) Edition, an expansion of TeachOpenCADD platform! If you are not familiar with TeachOpenCADD platform, more information is provided on its website or here. The DL edition offers a comprehensive introduction to various deep learning topics with a focus on its application to drug discovery tasks. It empowers learners to explore and understand various concepts in DL field accomodating beginner users to advanced levels.
2023.05.04 · By Hamza Ibrahim
Our Berlin team members had the long-awaited opportunity to visit Saarbrücken. Volkamer lab team finally met face-to-face, moving beyond the realm of virtual meetings and creating bonds that strengthens our collaborations and will enrich our work dynamics. More is yet to come!