Artificial intelligence (AI) tools are increasingly being applied in drug discovery. While some protagonists point to vast opportunities potentially offered by such tools, others remain sceptical, waiting for a clear impact to be shown in drug discov...
Journal of chemical information and modeling
Nov 21, 2019
Convolutional neural network (CNN) is employed to construct generative and prediction models for the design and analysis of non-fullerene acceptors (NFAs) in organic solar cells. It is demonstrated that the dilated causal CNN can be trained as a good...
Journal of computer-aided molecular design
Nov 16, 2019
We present the performances of our mathematical deep learning (MathDL) models for D3R Grand Challenge 4 (GC4). This challenge involves pose prediction, affinity ranking, and free energy estimation for beta secretase 1 (BACE) as well as affinity ranki...
Chembiochem : a European journal of chemical biology
Nov 14, 2019
Deep convolutional neural networks (CNNs) are a method of choice for image recognition. Herein a hybrid CNN approach is presented for molecular pattern recognition in drug discovery. Using self-organizing map images of molecular pharmacophores as inp...
Different kinds of biological databases publicly available nowadays provide us a goldmine of multidiscipline big data. The Cancer Genome Atlas is a cancer database including detailed information of many patients with cancer. DrugBank is a database in...
Journal of chemical information and modeling
Oct 31, 2019
Structure-based drug design is critically dependent on accuracy of molecular docking scoring functions, and there is of significant interest to advance scoring functions with machine learning approaches. In this work, by judiciously expanding the tra...
Journal of computer-aided molecular design
Oct 18, 2019
In the current "genomic era" the number of identified genes is growing exponentially. However, the biological function of a large number of the corresponding proteins is still unknown. Recognition of small molecule ligands (e.g., substrates, inhibito...
The application of artificial intelligence (AI) to drug discovery has become a hot topic in recent years. Generative molecular design based on deep learning is a particular an area of attention. Zhavoronkov et al. recently published a novel approach ...
Chemical space is impractically large, and conventional structure-based virtual screening techniques cannot be used to simply search through the entire space to discover effective bioactive molecules. To address this shortcoming, we propose a generat...
Journal of chemical information and modeling
Sep 3, 2019
Drug repositioning, or the identification of new indications for approved therapeutic drugs, has gained substantial traction with both academics and pharmaceutical companies because it reduces the cost and duration of the drug development pipeline an...
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