Binding mode information improves fragment docking
Docking is commonly used in drug discovery to predict how ligand binds to protein target.
Docking is commonly used in drug discovery to predict how ligand binds to protein target.
Aiming at a deep understanding of fragment binding to ligandable targets, we performed a large scale analysis of the Protein Data Bank.
Abstract Structure-based ligand design requires an exact description of the topology of molecular entities under scrutiny.
The success of fragment-based drug design (FBDD) hinges upon the optimization of low-molecular-weight compounds (MW < 300 Da) with weak binding affinities to lead compounds with …
Protein–protein interactions are becoming a major focus of academic and pharmaceutical research to identify low molecular weight compounds able to modulate oligomeric signaling …
The sc-PDB database (available at http://bioinfo-pharma.
Training machine learning algorithms with protein–ligand descriptors has recently gained considerable attention to predict binding constants from atomic coordinates.
Bioisosteric replacement plays an important role in medicinal chemistry by keeping the biological activity of a molecule while changing either its core scaffold or substituents, …
We herewith present a novel and universal method to convert protein–ligand coordinates into a simple fingerprint of 210 integers registering the corresponding molecular interaction …
Selectivity is a key factor in drug development.