A new mixed reality tool for training in minimally invasive robotic-assisted surgery.

Robotic-assisted surgery (RAS) is developing an increasing role in surgical practice. Therefore, it is of the utmost importance to introduce this paradigm into surgical training programs. However, the steep learning curve of RAS remains a problem that hinders the development and widespread use of this surgical paradigm. For this reason, it is important to be able to train surgeons in the use of RAS procedures. RAS involves distinctive features that makes its learning different to other minimally invasive surgical procedures. One of these features is that the surgeons operate using a stereoscopic console. Therefore, it is necessary to perform RAS training stereoscopically. This article presents a mixed-reality (MR) tool for the stereoscopic visualization, annotation and collaborative display of RAS surgical procedures. The tool is an MR application because it can display real stereoscopic content and augment it with virtual elements (annotations) properly registered in 3D and tracked over time. This new tool allows the registration of surgical procedures, teachers (experts) and students (trainees), so that the teacher can share a set of videos with their students, annotate them with virtual information and use a shared virtual pointer with the students. The students can visualize the videos within a web environment using their personal mobile phones or a desktop stereo system. The use of the tool has been assessed by a group of 15 surgeons during a robotic-surgery master's course. The results show that surgeons consider that this tool can be very useful in RAS training.

DesMol2, an Effective Tool for the Construction of Molecular Libraries and Its Application to QSAR Using Molecular Topology.

A web application, DesMol2, which offers two main functionalities, is presented: the construction of molecular libraries and the calculation of topological indices. These functionalities are explained through a practical example of research of active molecules to the formylpeptide receptor (FPR), a receptor associated with chronic inflammation in systemic amyloidosis and Alzheimer's disease. Starting from a data(base) of 106 dioxopiperazine pyrrolidin piperazine derivatives and their respective constant values of binding affinity to FPR, multilinear regression and discriminant analyses are performed to calculate several predictive topological-mathematical models. Next, using the DesMol2 application, a molecular library consisting of 6,120 molecules is built and performed for each predictive model. The best potential active candidates are selected and compared with results from other previous works.

Molecular topology and QSAR multi-target analysis to boost the in silico research for fungicides in agricultural chemistry.

The aim of the present study is to show how molecular topology can be a powerful in silico tool for the prediction of the fungicidal activity of several diphenylamine derivatives against three fungal species (cucumber downy mildew, rice blast and cucumber gray mold). A multi-target QSAR model was developed, and two strategies were followed. First is the construction of a virtual library of molecules using DesMol2 program and a subsequent selection of potential active ones. Second is the selection of molecules from the literature on the basis of molecular scaffolds. More than 700 diphenylamine derivatives designed and other 60 fluazinam's derivatives with structural similarity higher than 80% were studied. Almost twenty percent of the molecules analyzed show potential activity against the three fungal species.