An exemplary scaffold hop is shown in Fig. 1. In this work, we broadly define a scaffold hopping process as such: given an input reference molecule X and a specified protein target Z, the model predicts the "hopped" molecule Y with the improved pharmaceutical activity and similar 3D structure but … See more There have only been a limited number of successfully reported examples for scaffold hopping. As a proof of concept, we constructed sets of scaffold-hopping pairs using a custom … See more To explore the generalization ability of proteins that have never been observed during the training process, we retrieved six targets from the rest of the curated database as the independent test set. Among them, three … See more Before constructing the scaffold hopping pairs, one important factor required to assess the performance of scaffold hopping is whether … See more The scaffold hopping definition emphasized two key components: (i) different core structure and (ii) similar topology and pharmacophore that ensure improved biological activities of the new compounds relative to … See more WebThis is a design choice by the deep learning system and is beneficial in reducing the number of unsuitable linkers suggested. ... Scaffold hopping is the replacement of the core framework of a mol. with another scaffold that will improve the properties of the mol. or to find similar potent compds. that exist in novel chem. space. This review ...
Scaffold hopping in drug discovery using inductive logic ... - PubMed
WebSep 4, 2024 · Molecular de-novo design through deep reinforcement learning Molecular de-novo design through deep reinforcement learning J Cheminform. 2024 Sep 4;9 (1):48. doi: 10.1186/s13321-017-0235-x. Authors Marcus Olivecrona 1 , Thomas Blaschke 2 , Ola Engkvist 2 , Hongming Chen 2 Affiliations WebSep 29, 2024 · Scaffold hopping is an effective approach for drug design. The kinase ATP-binding pocket is highly conserved, crossing the whole kinase family. This provides an opportunity to develop a scaffold hopping approach to explore diversified scaffolds among various kinase inhibitors. iah to hyd google flights
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WebApr 10, 2024 · On 10 pharmacokinetic benchmark tasks, our DeepDelta approach outperforms two established molecular machine learning algorithms, the message passing neural network (MPNN) ChemProp and Random... WebS-1 Supporting Information Kinase Inhibitor Scaffold Hopping with Deep-Learning Approaches Lizhao Hua,c, Yuyao Yangb,c, Shuangjia Zhengd, Jun Xua,c,*, Ting Ranb,*, Hongming Chenb,* aSchool of Biotechnology and Health Sciences, Wuyi University, Jiangmen 529020, China. bCenter of Cell Lineage and Atlas, Bioland Laboratory … WebScaffold hopping has been widely used in drug discovery and is a topic of high interest. Here a deep conditional transformer neural network, SyntaLinker, was applied for the scaffold … molybdenum prices in 2020