MEDIATE - Molecular DockIng at homE: Turning collaborative simulations into therapeutic solutions

IntroductionCollaborative computing has attracted great interest in the possibility of joining the efforts of researchers worldwide. Its relevance has further increased during the pandemic crisis since it allows for the strengthening of scientific collaborations while avoiding physical interactions. Thus, the E4C consortium presents the MEDIATE initiative which invited researchers to contribute via their virtual screening simulations that will be combined with AI-based consensus approaches to provide robust and method-independent predictions. The best compounds will be tested, and the biological results will be shared with the scientific community.Areas coveredIn this paper, the MEDIATE initiative is described. This shares compounds' libraries and protein structures prepared to perform standardized virtual screenings. Preliminary analyses are also reported which provide encouraging results emphasizing the MEDIATE initiative's capacity to identify active compounds.Expert opinionStructure-based virtual screening is well-suited for collaborative projects provided that the participating researchers work on the same input file. Until now, such a strategy was rarely pursued and most initiatives in the field were organized as challenges. The MEDIATE platform is focused on SARS-CoV-2 targets but can be seen as a prototype which can be utilized to perform collaborative virtual screening campaigns in any therapeutic field by sharing the appropriate input files

Learning to cope with mirror movements in unilateral spastic cerebral palsy: a brief report

<p><b>Purpose</b>: Mirror movements (MM) in unilateral spastic cerebral palsy (USCP) interfere with many bimanual activities of daily living.</p> <p><b>Methods</b>: Here, we developed a specific bimanual therapeutic regimen, focusing on asymmetric simultaneous movements of the two hands. Twelve children (6-17 years old; complete data available in ten children) with USCP and MM were included.</p> <p><b>Results</b>: After three weeks of inpatient rehabilitation, we observed significant improvements for two self-defined bimanual goal activities (Goal Attainment Scaling, Canadian Occupational Performance Measure) and for bimanual performance in general (Assisting Hand Assessment). These improvements were still present 6 months later. In contrast, even immediately after therapy, the severity of MM had not changed.</p> <p><b>Conclusions</b>: Hence, targeted bimanual therapy improved bimanual performance, but did not lead to a reduction of MM. The results of this pilot study might suggest that children with MM benefit more from acquiring strategies to cope with MM than by an active training which aimed to reduce MM.</p