Drug combination therapy is generally more effective than monotherapy in the field of cancer
treatment. However, screening for effective synergistic combinations from a wide range of …

Developing new drugs is a complex and formidable challenge, intensified by rapidly
evolving global health needs. De novo drug design is a promising strategy to accelerate and …

Recent advances in computational methods provide the promise of dramatically
accelerating drug discovery. While mathematical modeling and machine learning have …

A growing number of deep learning (DL) methodologies have recently been developed to
design novel compounds and expand the chemical space within virtual libraries. Most of …

We present SPOTLIGHT, a proof-of-concept for a method capable of designing a diverse set
of novel drug molecules through a rules-based approach. The model constructs molecules …

Molecules generated by Computer-Aided Drug Design often lack synthesizability to be
valuable because Computer-Aided Synthesis Planning (CASP) and CASP-based …

Alzheimer's Disease (AD) is a progressive neurodegenerative disorder that affects over 51
million individuals globally. The β-secretase (BACE1) enzyme is responsible for the …

Purpose of Research: This review paper delves into the transformative impact of
computational approaches on drug discovery within molecular biology. It explores how …

Building reliable and robust quantitative structure-property relationship (QSPR) models is a
challenging task. First, the experimental data needs to be obtained, analyzed and curated …

Syngenta Crop Protection AG, Schaffhauserstr. 101, CH-4332 Stein 2023 was the year of
ChatGPT and artificial intelligence is becoming increasingly ubiquitous in all walks of life. In …