3D cell culture models are important tools in translational research but have been out of reach for high-throughput screening due to complexity, requirement of large cell numbers and inadequate standardization. Microfluidics and culture model miniatu...
Organs-on-chips (OoCs) are miniature microfluidic systems that have arguably become a class of advanced in vitro models. Deep learning, as an emerging topic in machine learning, has the ability to extract a hidden statistical relationship from the in...
X-ray crystallography is the most commonly employed technique to discern macromolecular structures, but the crucial step of crystallizing a protein into an ordered lattice amenable to diffraction remains challenging. The crystallization of biomolecul...
Journal of chemical theory and computation
36961994
Finding new enzyme variants with the desired substrate scope requires screening through a large number of potential variants. In a typical enzyme engineering workflow, it is possible to scan a few thousands of variants, and gather several candidates...
Combination treatment has multiple advantages over traditional monotherapy in clinics, thus becoming a target of interest for many high-throughput screening (HTS) studies, which enables the development of machine learning models predicting the respon...
Journal of chemical information and modeling
37651152
Recently emerging generative AI models enable us to produce a vast number of compounds for potential applications. While they can provide novel molecular structures, the synthetic feasibility of the generated molecules is often questioned. To address...
Metastasis is the main cause of cancer-related death and therapies specifically targeting metastasis are highly needed. Cortical cell polarity (CCP) is a prometastatic property of circulating tumor cells affecting their ability to exit blood vessels ...
Microfluidic platforms have been employed as an effective tool for drug screening and exhibit the advantages of lower reagent consumption, higher throughput and a higher degree of automation. Despite the great advancement, it remains challenging to s...
SLAS discovery : advancing life sciences R & D
38036292
High content screening (HCS) is becoming widely adopted as a high throughput screening modality, using hundred-of-thousands compounds library. The use of machine learning and artificial intelligence in image analysis is amplifying this trend. Another...
Late-stage functionalization is an economical approach to optimize the properties of drug candidates. However, the chemical complexity of drug molecules often makes late-stage diversification challenging. To address this problem, a late-stage functio...