Purdue University

Organic Chemistry Functional Group Playing Cards

To help students learn to recognize common organic functional groups when given chemical formulas and names, students can use an organic chemistry functional group playing card deck to play any card ...
Nature

Attention-based functional-group coarse-graining: a deep learning framework for molecular prediction and design

Machine learning (ML) offers considerable promise for the design of new molecules and materials. In real-world applications, the design problem is often domain-specific, and suffers from insufficient ...
Phys.org

Molecular editing tool relocates alcohol groups to neighboring sites while preserving 3D structure

In a discovery recently published in Nature, MIT chemists led by Professor Alison Wendlandt have developed a precision technique that allows scientists to seamlessly relocate alcohol functional groups ...
Nature

A self-conformation-aware pre-training framework for molecular property prediction with substructure interpretability

Despite recent advances in medicinal chemistry and pharmacology, the discovery and development of new drugs continues to be constrained by a multidimensional challenge that requires a comprehensive ...