Malaria is an infectious disease that affects over 216 million people worldwide, killing over 445,000 patients annually. Due to the constant emergence of parasitic resistance to the current antimalarial drugs, the discovery of new drug candidates is ...
Spread of multidrug-resistant Escherichia coli clinical isolates is a main problem in the treatment of infectious diseases. Therefore, the modern scientific approaches in decision this problem require not only a prevention strategy, but also the deve...
Drug-induced liver injury is a major concern in the drug development process. Expensive and time-consuming and studies do not reflect the complexity of the phenomenon. Complementary to wet lab methods are approaches, which present a cost-efficient...
Journal of chemical information and modeling
Jan 10, 2020
Lipophilicity, as evaluated by the -octanol/buffer solution distribution coefficient at pH = 7.4 (log ), is a major determinant of various absorption, distribution, metabolism, elimination, and toxicology (ADMET) parameters of drug candidates. In thi...
In life cycle assessment, characterization factors are used to convert the amount of the chemicals and other pollutants generated in a product's life cycle to the standard unit of an impact category, such as ecotoxicity. However, as a widely used imp...
Since the QSAR/DNN model showed predominant predictive performance over other conventional methods in the Kaggle QSAR competition, many artificial neural network (ANN) methods have been applied to drug and material discovery. Appearance of artificial...
Drug toxicity evaluation is an essential process of drug development as it is reportedly responsible for the attrition of approximately 30% of drug candidates. The rapid increase in the number and types of large toxicology data sets together with the...
International journal of molecular sciences
Nov 11, 2019
The work aiming to unravel the correlation between protein sequence and function in the absence of structural information can be highly rewarding. We present a new way of considering descriptors from the amino acids index database for modeling and pr...
Journal of chemical information and modeling
Nov 5, 2019
Adverse effects induced by drug-drug interactions may result in early termination of drug development or even withdrawal of drugs from the market, and many drug-drug interactions are caused by the inhibition of cytochrome P450 (CYP450) enzymes. There...
Journal of chemical information and modeling
Oct 25, 2019
Advances in the development of high-throughput screening and automated chemistry have rapidly accelerated the production of chemical and biological data, much of them freely accessible through literature aggregator services such as ChEMBL and PubChem...