Sveriges mest populära poddar
Molecular Modelling and Drug Discovery
Vetenskap

Learning 3D Representations of Molecular Chirality with Invariance to Bond Rotations - Keir Adams

1 tim 10 min•11 maj 2022

If you enjoyed this talk, consider joining the Molecular Modeling and Drug Discovery (M2D2) talks live: https://valence-discovery.github.io/M... 

Also consider joining the M2D2 Slack: https://join.slack.com/t/m2d2group/sh...

Abstract: Molecular stereochemistry strongly alters (bio)chemical interactions yet is often neglected in molecular deep learning. Tetrahedral (point) chirality, a form of stereochemistry describing relative spatial arrangements of bonded neighbours around tetrahedral carbon centers, especially influences substrate-catalyst binding and is therefore critical for pharmaceutical drug design and asymmetric catalysis...

Speaker: Keir Adams - https://twitter.com/keiradams 

Twitter Prudencio: https://twitter.com/tossouprudencio

Twitter Therence: https://twitter.com/Therence_mtl 

Twitter Cas: https://twitter.com/cas_wognum

Twitter Valence Discovery: https://twitter.com/valence_ai

Fler avsnitt av Molecular Modelling and Drug Discovery

Visa alla avsnitt av Molecular Modelling and Drug Discovery
Structure-Independent Peptide Binder Design via Generative Language Models | Pranam Chatterjee
•1 tim 1 min
Learning Local Equivariant Representations for Large-Scale Atomistic Dynamics | Albert Musaelian
•1 tim 9 min
Multimodal Deep Learning for Protein Engineering | Kevin K. Yang
•1 tim 3 min
Systematic Analysis of Biomolecular Conformational Ensembles with PENSA | Martin Vögele
•51 min
Training Neural Network Potentials: Bayesian and Simulation-based Approaches | Stephan Thaler
•1 tim 4 min
Accelerating Cryptic Pocket Discovery Using Alphafold and Markov State Modelling | Soumendranath Bhakat
•32 min
Machine Learning Molecules | Gianni De Fabritiis
•57 min
Protein Representation Learning by Geometric Structure Pretraining | Zuobai Zhang
•53 min
There’s no free lunch, but you can get a discount – applying active learning in drug discovery | Pat Walters & James Thompson
•53 min
Cell Morphology-Guided De Novo Hit Design by Conditioning GANs on Phenotypic Image Features | Paula A. Marin Zapata
•49 min

Molecular Modelling and Drug Discovery med Valence Discovery finns tillgänglig på flera plattformar. Informationen på denna sida kommer från offentliga podd-flöden.