1 code implementation • 30 Aug 2023 • Ilia Igashov, Arne Schneuing, Marwin Segler, Michael Bronstein, Bruno Correia
Retrosynthesis planning is a fundamental challenge in chemistry which aims at designing reaction pathways from commercially available starting materials to a target molecule.
2 code implementations • 24 Oct 2022 • Arne Schneuing, Yuanqi Du, Charles Harris, Arian Jamasb, Ilia Igashov, Weitao Du, Tom Blundell, Pietro Lió, Carla Gomes, Max Welling, Michael Bronstein, Bruno Correia
Structure-based drug design (SBDD) aims to design small-molecule ligands that bind with high affinity and specificity to pre-determined protein targets.
1 code implementation • 11 Oct 2022 • Ilia Igashov, Hannes Stärk, Clément Vignac, Victor Garcia Satorras, Pascal Frossard, Max Welling, Michael Bronstein, Bruno Correia
Additionally, the model automatically determines the number of atoms in the linker and its attachment points to the input fragments.
no code implementations • 26 Jul 2021 • Dmitrii Zhemchuzhnikov, Ilia Igashov, Sergei Grudinin
In this work, we introduce 6D Convolutional Neural Network (6DCNN) designed to tackle the problem of detecting relative positions and orientations of local patterns when processing three-dimensional volumetric data.
1 code implementation • 16 Nov 2020 • Ilia Igashov, Nikita Pavlichenko, Sergei Grudinin
Within the framework of the protein model quality assessment problem, we demonstrate that the proposed spherical convolution method significantly improves the quality of model assessment compared to the standard message-passing approach.
Ranked #1 on Protein Fold Quality Estimation on CASP13 MQA (Pearson Correlation Global metric)
Protein Folding Quality Prediction Protein Fold Quality Estimation