User Engagement with the User Manuals of Smart Medical Wearable Technologies and Relevant Questions of User Behavior.

In this paper, engagement with smart medical wearables and with their user manuals, as well as related user behavior are studied. A research questionnaire containing 15 single-choice questions was completed by 1381 test participants to address relevant topics of the investigated area, including trust in measured medical data, device calibration, technical terminologies and function discovery in the documentation, information sources beyond the documentation, and wearing such devices to bed. The questionnaire particularly focused on device functionalities and characteristics that initially led to the purchase of the smart medical wearable.

The User, the Watch, and the Bestseller: Study on the Utilization of Smart Medical Wearables and Their User Manuals.

In this paper, we present a study on the utilization of smart medical wearables and the user manuals of such devices. A total of 342 individuals provided input for 18 questions that address user behavior in the investigated context and the connections between various assessments and preferences. The presented work clusters individuals based on their professional relation to user manuals and analyzes the obtained results separately for these groups.

Improving molecular docking through eHiTS' tunable scoring function.

We present three complementary approaches for score-tuning that improve docking performance in pose prediction, virtual screening and binding affinity assessment. The methodology utilizes experimental data to customize the scoring function for the system of interest considering the specific docking scenario. The tuning approach, which has been implemented as an automated utility in eHiTS, is introduced as a solution to one of the conundrums of the molecular docking paradigm, namely, the lack of a universally well performing scoring function.

Route Designer: a retrosynthetic analysis tool utilizing automated retrosynthetic rule generation.

Route Designer, version 1.0, is a new retrosynthetic analysis package that generates complete synthetic routes for target molecules starting from readily available starting materials. Rules describing retrosynthetic transformations are automatically generated from reaction databases, which ensure that the rules can be easily updated to reflect the latest reaction literature.

LASSO-ligand activity by surface similarity order: a new tool for ligand based virtual screening.

Virtual Ligand Screening (VLS) has become an integral part of the drug discovery process for many pharmaceutical companies. Ligand similarity searches provide a very powerful method of screening large databases of ligands to identify possible hits. If these hits belong to new chemotypes the method is deemed even more successful.

eHiTS: an innovative approach to the docking and scoring function problems.

Virtual Ligand Screening (VLS) has become an integral part of the drug design process for many pharmaceutical companies. In protein structure based VLS the aim is to find a ligand that has a high binding affinity to the target receptor whose 3D structure is known. This review will describe the docking tool eHiTS.

eHiTS: a new fast, exhaustive flexible ligand docking system.

The flexible ligand docking problem is divided into two subproblems: pose/conformation search and scoring function. For successful virtual screening the search algorithm must be fast and able to find the optimal binding pose and conformation of the ligand. Statistical analysis of experimental data of bound ligand conformations is presented with conclusions about the sampling requirements for docking algorithms.