Journal of computer-aided molecular design
Feb 2, 2017
Dipeptidyl peptidase IV (DPP-IV) is a promising Type 2 diabetes mellitus (T2DM) drug target. DPP-IV inhibitors prolong the action of glucagon-like peptide-1 (GLP-1) and gastric inhibitory peptide (GIP), improve glucose homeostasis without weight gain...
There is a shortage of compounds that are directed towards new targets apart from those targeted by the FDA approved drugs used against Mycobacterium tuberculosis. Topoisomerase I (Mttopo I) is an essential mycobacterial enzyme and a promising target...
Journal of chemical information and modeling
Nov 29, 2016
In this work, we propose a deep learning approach to improve docking-based virtual screening. The deep neural network that is introduced, DeepVS, uses the output of a docking program and learns how to extract relevant features from basic data such as...
IEEE transactions on neural systems and rehabilitation engineering : a publication of the IEEE Engineering in Medicine and Biology Society
Oct 25, 2016
A shared-control scheme for a powered wheelchair is presented. The wheelchair can be operated by a wheelchair driver using a joystick, or directed by a sensor system, or control can be combined between them. The wheelchair system can modify direction...
Journal of computer-aided molecular design
Sep 8, 2016
Rapid overlay of chemical structures (ROCS) is a standard tool for the calculation of 3D shape and chemical ("color") similarity. ROCS uses unweighted sums to combine many aspects of similarity, yielding parameter-free models for virtual screening. I...
Journal of computer-aided molecular design
Aug 24, 2016
Molecular "fingerprints" encoding structural information are the workhorse of cheminformatics and machine learning in drug discovery applications. However, fingerprint representations necessarily emphasize particular aspects of the molecular structur...
INTRODUCTION: Neural networks are becoming a very popular method for solving machine learning and artificial intelligence problems. The variety of neural network types and their application to drug discovery requires expert knowledge to choose the mo...
The human hand's versatility allows for robust and flexible grasping. To obtain such efficiency, many robotic hands include human biomechanical features such as fingers having their two last joints mechanically coupled. Although such coupling enables...
Materials science is undergoing a revolution, generating valuable new materials such as flexible solar panels, biomaterials and printable tissues, new catalysts, polymers, and porous materials with unprecedented properties. However, the number of pot...
Computer methods and programs in biomedicine
Mar 2, 2016
BACKGROUND AND OBJECTIVE: Percutaneous coronary interventional procedures need advance planning prior to stenting or an endarterectomy. Cardiologists use intravascular ultrasound (IVUS) for screening, risk assessment and stratification of coronary ar...