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...
Protein engineering and synthetic biology stand to benefit immensely from recent advances in silico tools for structural and functional analyses of proteins. In the context of designing novel proteins, current in silico tools inform the user on indiv...
Despite recent advances in cancer treatment, developing better therapeutic reagents remains an essential task for oncologists. To accurately characterize drug efficacy, 3D cell culture holds great promise as opposed to conventional 2D monolayer cultu...
International journal of molecular sciences
Sep 5, 2019
In this work, we improved a previous model used for the prediction of proteomes as new B-cell epitopes in vaccine design. The predicted epitope activity of a queried peptide is based on its sequence, a known reference epitope sequence under specific ...
Journal of computer-aided molecular design
Aug 21, 2019
In this work, computational compound screening strategies on the basis of two- and three-dimensional (2D and 3D) molecular representations were investigated including similarity searching and support vector machine (SVM) ranking. Calculations based o...
Journal of chemical information and modeling
Jul 3, 2019
Machine learning techniques are being applied in quantifying structure-property relationships for a wide variety of materials, where the properly represented materials play key roles. Although algorithms for representation learning are extensively st...
Journal of chemical information and modeling
Jun 28, 2019
Drug-induced liver injury (DILI), one of the most common adverse effects, leads to drug development failure or withdrawal from the market in most cases, showing an emerging challenge that is to accurately predict DILI in the early stage. Recently, th...
International journal of molecular sciences
Jun 18, 2019
Breast cancer is a leading cancer type and one of the major health issues faced by women around the world. Some of its major risk factors include body mass index, hormone replacement therapy, family history and germline mutations. Of these risk facto...
Small (Weinheim an der Bergstrasse, Germany)
Apr 10, 2019
Structure-property maps play a key role in accelerated materials discovery. The current norm for developing these maps includes computationally expensive physics-based simulations. Here, the capabilities of deep learning agents are explored such as c...
Journal of chemical information and modeling
Mar 5, 2019
Reports of successful applications of machine learning (ML) methods in structure-based virtual screening (SBVS) are increasing. ML methods such as convolutional neural networks show promising results and often outperform traditional methods such as e...