Machine Learning-Based Scoring Functions, Development and Applications with SAnDReS.

BACKGROUND: Analysis of atomic coordinates of protein-ligand complexes can provide three-dimensional data to generate computational models to evaluate binding affinity and thermodynamic state functions. Application of machine learning techniques can create models to assess protein-ligand potential energy and binding affinity. These methods show superior predictive performance when compared with classical scoring functions available in docking programs. OBJECTIVE: Our purpose here is to review the development and application of the program SAnDReS. We describe the creation of machine learning models to assess the binding affinity of protein-ligand complexes. METHODS: SAnDReS implements machine learning methods available in the scikit-learn library. This program is available for download at https://github.com/azevedolab/sandres. SAnDReS uses crystallographic structures, binding and thermodynamic data to create targeted scoring functions. RESULTS: Recent applications of the program SAnDReS to drug targets such as Coagulation factor Xa, cyclin-dependent kinases and HIV-1 protease were able to create targeted scoring functions to predict inhibition of these proteins. These targeted models outperform classical scoring functions. CONCLUSION: Here, we reviewed the development of machine learning scoring functions to predict binding affinity through the application of the program SAnDReS. Our studies show the superior predictive performance of the SAnDReS-developed models when compared with classical scoring functions available in the programs such as AutoDock4, Molegro Virtual Docker and AutoDock Vina.

Luxação acrômioclavicular / Acromioclavicular luxation

A articulação acrômio clavicular faz parte do conjunto anatômico que compõe o ombro. Ela é responsável pela estabilização e junção do esqueleto apendicular superior ao axial. Lesões traumáticas ou crônicas desta articulação levam a perda de função do membro superior. Lesões do tipo luxação nesta articulação representam 15% das luxações do ombro. A incidência desta patologia pode estar subestimada devido à parcela de pacientes que apresentam a patologia após o trauma e não procuram emergência médica ou consultas para diagnostico.

From the anatomical point of view, the acromioclavicular joint is part of the shoulder. It is responsible for the stabilization of the shoulder and it is the junction between the axial skeleton and the superior appendicular skeleton. Traumatic or chronic lesions of this joint can lead to important restriction of function. Acromioclavicular dislocation represents 15% of shoulder dislocations. The incidence of this pathology could be underestimated because a large parcel of patients do not seek emergencies for treatment at the time of the injury leaving the pathology undiagnosed.

O Teste do Fator Antinúcleo (FAN) na prática clínica: quando solicitar e como interpretar / The antinuclear factor (ANF) test in clinical practice: when to apply and how to interpret

O teste do Fator Antinúcleo (FAN) é um importante teste para triagem de doenças autoimunes, porém outras condições clínicas alteram esse exame. Ademais, poucos clínicos e generalistas sabem avaliar o seu resultado e, em consequência disso, revisamos como o teste deve ser usado na prática clínica.

The Test for Antinuclear Antibodies (ANA) is a very important factor in the evaluation of autoimmune diseases, however the test can be positive in other conditions in clinical practice, furthermore few generalists and physicians know how to use the results of the test, thereby we reviewed how to correctly use the test in everyday clinical practice.