Recent advances in biomedical research have generated a large volume of drug-related data. To effectively handle this flood of data, many initiatives have been taken to help researchers make good use of them. As the results of these initiatives, many...
Drug repurposing or repositioning, which introduces new applications of the existing drugs, is an emerging field in drug discovery scope. To enhance the success rate of the research and development (R&D) process in a cost- and time-effective manner, ...
Journal of chemical information and modeling
May 28, 2019
This work reports the classification study conducted on the biggest COX-2 inhibitor data set so far. Using 2925 diverse COX-2 inhibitors collected from 168 pieces of literature, we applied machine learning methods, support vector machine (SVM) and ra...
Journal of chemical information and modeling
Apr 22, 2019
It has demonstrated that glycogen synthase kinase 3β (GSK3β) is related to Alzheimer's disease (AD). On the basis of the world largest traditional Chinese medicine (TCM) database, a network-pharmacology-based approach was utilized to investigate TCM ...
Journal of bioinformatics and computational biology
Apr 1, 2019
Identification of effective drug combinations for patients is an expensive and time-consuming procedure, especially for experiments. To accelerate the synergistic drug discovery process, we present a new classification model to identify more effecti...
Journal of chemical information and modeling
Mar 25, 2019
We describe a novel deep learning neural network method and its application to impute assay pIC values. Unlike conventional machine learning approaches, this method is trained on sparse bioactivity data as input, typical of that found in public and c...
Journal of chemical information and modeling
Mar 25, 2019
Assay interference caused by small molecules continues to pose a significant challenge for early drug discovery. A number of rule-based and similarity-based approaches have been derived that allow the flagging of potentially "badly behaving compounds...
Journal of chemical information and modeling
Mar 25, 2019
Successful drug discovery projects require control and optimization of compound properties related to pharmacokinetics, pharmacodynamics, and safety. While volume and chemotype coverage of public and corporate ADME-Tox (absorption, distribution, excr...
Journal of chemical information and modeling
Mar 25, 2019
A key component of automated molecular design is the generation of compound ideas for subsequent filtering and assessment. Recently deep learning approaches have been explored as alternatives to traditional de novo molecular design techniques. Deep l...