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Abstract Clinical gait analysis is an important biomechanics field that is often influenced by subjectivity in time-varying analysis leading to type I and II errors. Statistical Parametric Mapping can operate on all time-varying joint dynamics simultaneously, thereby overcoming subjectivity errors. We present MovementRx, the first gait analysis modelling application that correctly models the deviations of joints kinematics and kinetics both in 3 and 1 degrees of freedom; presented with easy-to-understand color maps for clinicians with limited statistical training. MovementRx is a python-based versatile GUI-enabled movement analysis decision support system, that provides a holistic view of all lower limb joints fundamental to the kinematic/kinetic chain related to functional gait. The user can cascade the view from single 3D multivariate result down to specific single joint individual 1D scalar movement component in a simple, coherent, objective, and visually intuitive manner. We highlight MovementRx benefit by presenting a case-study of a right knee osteoarthritis (OA) patient with otherwise undetected postintervention contralateral OA predisposition. MovementRx detected elevated frontal plane moments of the patient’s unaffected knee. The patient also revealed a surprising adverse compensation to the contralateral limb.

SPM is a statistical method of analysis of time-varying human movement gait signal, depending on the random field theory (RFT). MovementRx is our inhouse-developed decision-support system that depends on SPM1D Python implementation of the SPM (spm1d.org). We present the potential application of MovementRx in the prediction of increased joint forces with the possibility to predispose to osteoarthritis in a sample of post-surgical Transtibial Amputation (TTA) patients who were ambulant in the community. We captured the three-dimensional movement profile of 12 males with TTA and studied them using MovementRx, employing the SPM1D Python library to quantify the deviation(s) they have from our corresponding reference data, using “Hotelling 2” and “T test 2” statistics for the 3D movement vectors of the 3 main lower limb joints (hip, knee, and ankle) and their nine respective components (3 joints × 3 dimensions), respectively. MovementRx results visually demonstrated a clear distinction in the biomechanical recordings between TTA patients and a reference set of normal people (ABILITY data project), and variability within the TTA patients’ group enabled identification of those with an increased risk of developing osteoarthritis in the future. We conclude that MovementRx is a potential tool to detect increased specific joint forces with the ability to identify TTA survivors who may be at risk for osteoarthritis.

Motivation: The need for efficient molecular docking tools for high-throughput screening is growing alongside the rapid growth of drug-fragment databases. AutoDock Vina (‘Vina’) is a widely used docking tool with parallelization for speed. QuickVina (‘QVina 1’) then further enhanced the speed via a heuristics, requiring high exhaustiveness. With low exhaustiveness, its accuracy was compromised. We present in this article the latest version of QuickVina (‘QVina 2’) that inherits both the speed of QVina 1 and the reliability of the original Vina. Results: We tested the efficacy of QVina 2 on the core set of PDBbind 2014. With the default exhaustiveness level of Vina (i.e. 8), a maximum of 20.49-fold and an average of 2.30-fold acceleration with a correlation coefficient of 0.967 for the first mode and 0.911 for the sum of all modes were attained over the original Vina. A tendency for higher acceleration with increased number of rotatable bonds as the design variables was observed. On the accuracy, Vina wins over QVina 2 on 30% of the data with average energy difference of only 0.58 kcal/mol. On the same dataset, GOLD produced RMSD smaller than 2Å on 56.9% of the data while QVina 2 attained 63.1%. [ABSTRACT FROM AUTHOR]