Effective computational prediction of complex or novel molecule syntheses can greatly help organic and medicinal chemistry. Retrosynthetic analysis is a method employed by chemists to predict synthetic routes to target compounds. The target compounds...
The accurate modeling and prediction of small molecule properties and bioactivities depend on the critical choice of molecular representation. Decades of informatics-driven research have relied on expert-designed molecular descriptors to establish qu...
The absorption, distribution, metabolism, elimination, and toxicity (ADMET) properties of drug candidates are important for their efficacy and safety as therapeutics. Predicting ADMET properties has therefore been of great interest to the computation...
Artificial intelligence and machine learning have demonstrated their potential role in predictive chemistry and synthetic planning of small molecules; there are at least a few reports of companies employing synthetic planning into their overall appr...
Artificial intelligence (AI) is becoming established in drug discovery. For example, many in the industry are applying machine learning approaches to target discovery or to optimize compound synthesis. While our organization is certainly applying the...
Flow chemistry is an area of contemporary chemistry exploiting the hydrodynamic conditions of flowing liquids to provide particular environments for chemical reactions. These particular conditions of enhanced and strictly regulated transport of reage...
Artificial intelligence offers promising solutions for property prediction, compound design, and retrosynthetic planning, which are expected to significantly accelerate the search for pharmacologically relevant molecules. Here, we investigate aspects...
Text-based representations of chemicals and proteins can be thought of as unstructured languages codified by humans to describe domain-specific knowledge. Advances in natural language processing (NLP) methodologies in the processing of spoken languag...
Journal of chemical information and modeling
Sep 26, 2019
Reaction classification has often been considered an important task for many different applications, and has traditionally been accomplished using hand-coded rule-based approaches. However, the availability of large collections of reactions enables d...
International journal of pharmaceutics
Sep 24, 2019
The aim of this study was to utilize an artificial neural network (ANN) in conjunction with an evolutionary algorithm to investigate the relationship between hot melt extrusion (HME) process parameters and vaginal film performance. Investigated HME p...
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