AI comes to lead optimization: medicinal chemistry in all disease areas can be accelerated by exploiting our pre-competitive knowledge in an unbiased way.
Journal of chemical information and modeling
Mar 7, 2018
Parametrization of small organic molecules for classical molecular dynamics simulations is not trivial. The vastness of the chemical space makes approaches using building blocks challenging. The most common approach is therefore an individual paramet...
The pKa value of drugs is an important parameter in drug design and pharmacology. In this paper, an improved particle swarm optimization (PSO) algorithm was proposed based on the population entropy diversity. In the improved algorithm, when the popul...
Database : the journal of biological databases and curation
Jan 1, 2018
Biomedical researchers regularly discover new interactions between chemical compounds/drugs and genes/proteins, and report them in research literature. Having knowledge about these interactions is crucially important in many research areas such as pr...
Knowledge of the full target space of bioactive substances, approved and investigational drugs as well as chemical probes, provides important insights into therapeutic potential and possible adverse effects. The existing compound-target bioactivity d...
Environmental science and pollution research international
Dec 20, 2017
Conventional wastewater treatment plants (WWTPs) are not able to remove completely some emerging contaminants, such as residual pharmaceutical compounds (PCs) with potential ecotoxicity to water bodies. An advanced bio-oxidation process (ABOP) using ...
INTRODUCTION: To prevent errors, health care professional and safety organizations recommend using milliliters (mL) alone for oral liquid medication dosing instructions and devices. In 2018, for federal incentives under the Quality Payment Program, o...
Drug-induced liver injury (DILI) presents a significant challenge to drug development and regulatory science. The FDA's Liver Toxicity Knowledge Base (LTKB) evaluated >1000 drugs for their likelihood of causing DILI in humans, of which >700 drugs wer...
Expert review of gastroenterology & hepatology
Oct 9, 2017
Drug-induced liver injury (DILI) is challenging for drug development, clinical practice and regulation. The Liver Toxicity Knowledge Base (LTKB) provides essential data for DILI study. Areas covered: The LTKB provided various types of data that can b...
Medical entity recognition, a basic task in the language processing of clinical data, has been extensively studied in analyzing admission notes in alphabetic languages such as English. However, much less work has been done on nonstructural texts that...