A Novel Scoring Based Distributed Protein Docking Application to Improve Enrichment

Molecular docking is a computational technique which predicts the binding energy and the preferred binding mode of a ligand to a protein target. Virtual screening is a tool which uses docking to investigate large chemical libraries to identify ligands that bind favorably to a protein target. We have developed a novel scoring based distributed protein docking application to improve enrichment in virtual screening. The application addresses the issue of time and cost of screening in contrast to conventional systematic parallel virtual screening methods in two ways. Firstly, it automates the process of creating and launching multiple independent dockings on a high performance computing cluster. Secondly, it uses a N˙ aive Bayes scoring function to calculate binding energy of un-docked ligands to identify and preferentially dock (Autodock predicted) better binders. The application was tested on four proteins using a library of 10,573 ligands. In all the experiments, (i). 200 of the 1000 best binders are identified after docking only 14% of the chemical library, (ii). 9 or 10 best-binders are identified after docking only 19% of the chemical library, and (iii). no significant enrichment is observed after docking 70% of the chemical library. The results show significant increase in enrichment of potential drug leads in early rounds of virtual screening

Associations between psychopathy and the trait meta-mood scale in incarcerated males:A combined latent variable- and person-centered approach

The present study sought to replicate and extend current knowledge on the relevance of emotion regulation (ER) for psychopathy. In a large sample of incarcerated adult males (N = 578), latent profile analysis (LPA) and structural equation modeling (SEM) were employed to examine person- and variable-centered associations between self-reported ER and both self-report and clinical ratings of psychopathy. With LPA, participants were classified into three profiles corresponding to low, medium, and high ER. The low-ER profile displayed higher affective traits across psychopathy assessments compared with the other profiles. The same pattern of findings was evident for overt behavioral features of psychopathy, but not for interpersonal traits. SEM results were consistent with LPA findings: interpersonal (positively), affective, and lifestyle (negatively) facets had unique associations with a superordinate ER latent variable. Findings replicate and extend prior associations between psychopathy and ER and suggest differential links between ER and affective and interpersonal traits of psychopathy

Factor Structure of the Psychopathic Personality Inventory (PPI): Findings From a Large Incarcerated Sample

Exploratory factor analysis (EFA) of the Psychopathic Personality Inventory (PPI; S. O. Lilienfeld, 1990; S. O. Lilienfeld & B. P. Andrews, 1996) with a community sample has suggested that the PPI subscales may comprise 2 higher order factors (S. D. Benning, C. J. Patrick, B. M. Hicks, D. M. Blonigen, & R. F. Krueger, 2003). However, substantive and structural evidence raises concerns about the viability of this 2-factor model, particularly in offender populations. The authors attempted to replicate the S. D. Benning et al. 2-factor solution using a large (N= 1,224) incarcerated male sample. Confirmatory factor analysis of this model resulted in poor model fit. Similarly, using the same EFA procedures as did S. D. Benning et al., the authors found little evidence for a 2-factor model. When they followed the recommendations of J.-W. van Prooijen and W. A. van der Kloot (2001) for recovering EFA solutions, model fit results provided some evidence that a 3-factor EFA solution could be recovered via confirmatory factor analysis

Psychopathy as a clinical and empirical construct.

Abstract In this review, we focus on two major influences on current conceptualizations of psychopathy: one clinical, with its origins largely in the early case studies of Cleckley, and the other empirical, the result of widespread use of the Hare Psychopathy Checklist-Revised (PCL-R) for assessment purposes. Some investigators assert that the PCL-R, ostensibly based on Cleckley's work, has "drifted" from the construct described in his Clinical Profile. We evaluate this profile, note its basis in an unrepresentative sample of patients, and suggest that its literal and uncritical acceptance by the research community has become problematical. We also argue that the idea of construct "drift" is irrelevant to current conceptualizations of psychopathy, which are better informed by the extensive empirical research on the integration of structural, genetic, developmental, personality, and neurobiological research findings than by rigid adherence to early clinical formulations. We offer some suggestions for future research on psychopathy

Mapping the Association of Global Executive Functioning Onto Diverse Measures of Psychopathic Traits

Psychopathic individuals display a callous-coldhearted approach to interpersonal and affective situations and engage in impulsive and antisocial behaviors. Despite early conceptualizations suggesting that psychopathy is related to enhanced cognitive functioning, research examining executive functioning (EF) in psychopathy has yielded few such findings. It is possible that some psychopathic trait dimensions are more related to EF than others. Research using a 2-factor or 4-facet model of psychopathy highlights some dimension-specific differences in EF, but this research is limited in scope. Another complicating factor in teasing apart the EF–psychopathy relationship is the tendency to use different psychopathy assessments for incarcerated versus community samples. In this study, an EF battery and multiple measures of psychopathic dimensions were administered to a sample of male prisoners (N

Examining the Factor Structure of the Self-Report of Psychopathy Short-Form Across Four Young Adult Samples

Psychopathy refers to a range of complex behaviors and personality traits, including callousness and antisocial behavior, typically studied in criminal populations. Recent studies have used self-reports to examine psychopathic traits among noncriminal samples. The goal of the current study was to examine the underlying factor structure of the Self-Report of Psychopathy Scale–Short Form (SRP-SF) across complementary samples and examine the impact of gender on factor structure. We examined the structure of the SRP-SF among 2,554 young adults from three undergraduate samples and a high-risk young adult sample. Using confirmatory factor analysis, a four-correlated factor model and a four-bifactor model showed good fit to the data. Evidence of weak invariance was found for both models across gender. These findings highlight that the SRP-SF is a useful measure of low-level psychopathic traits in noncriminal samples, although the underlying factor structure may not fully translate across men and women

Triarchic or septarchic?—Uncovering the Triarchic Psychopathy Measure’s (TriPM) structure.

The Triarchic Psychopathy Measure (TriPM) is based on a 3-dimensional conceptual model, though few studies have directly tested a 3-factor structure. The current study used a large community sample (N = 1,064, 53% males, Mage = 34) to test the structure of the TriPM via exploratory and confirmatory factor analysis, along with 4 community replication samples from North American and Europe (Ns = 511–603, 33–49% males) and 1 European male offender sample (N = 150). Three of these samples were also used to model the correlations between relevant external correlates and the original TriPM factors versus emergent factors to examine the cost of misspecifying TriPM structure. The model analyses did not support a 3-factor model (comparative fit index = .76, root mean square error of approximation = .08), revealing a number of items with limited statistical information, but uncovered a 7-factor structure (comparative fit index = .92, root mean square error of approximation = .04). From the majority of Boldness, Meanness, and Disinhibition scale items, respectively, emerged 3 factors reflecting Positive Self-Image, Leadership, and Stress Immunity; 2 factors tapping Callousness and Enjoy Hurting; and 2 factors involving Trait Impulsivity and Overt Antisociality. Further, the Enjoy Hurting and Overt Antisociality factors were more strongly correlated with one another than with the other scales from their home domains (Callousness and Impulsivity). All 7 emergent factors were differentially associated with the external correlates, suggesting that the 3 original TriPM factors do not optimally represent the conceptual model underlying the TriPM. (PsycINFO Database Record (c) 2020 APA, all rights reserved

Unified analysis of terminal-time control in classical and quantum systems

Many phenomena in physics, chemistry, and biology involve seeking an optimal control to maximize an objective for a classical or quantum system which is open and interacting with its environment. The complexity of finding an optimal control for maximizing an objective is strongly affected by the possible existence of sub-optimal maxima. Within a unified framework under specified conditions, control objectives for maximizing at a terminal time physical observables of open classical and quantum systems are shown to be inherently free of sub-optimal maxima. This attractive feature is of central importance for enabling the discovery of controls in a seamless fashion in a wide range of phenomena transcending the quantum and classical regimes.Comment: 10 page

Fearful Faces do Not Lead to Faster Attentional Deployment in Individuals with Elevated Psychopathic Traits

In the current study, a gaze-cueing experiment (similar to Dawel et al. 2015) was conducted in which the predictivity of a gaze-cue was manipulated (non-predictive vs highly predictive). This was done to assess the degree to which individuals with elevated psychopathic traits can use contextual information (i.e., the predictivity of the cue). Psychopathic traits were measured with the Self-Report Psychopathy Scale-Short Form (SRP-SF) in a mixed sample (undergraduate students and community members). Results showed no group difference in reaction times between high and non-predictive cueing blocks, suggesting that individuals with elevated psychopathic traits can indeed use contextual information when it is relevant. In addition, we observed that fearful facial expressions did not lead to a change in reaction times in individuals with elevated psychopathic traits, whereas individuals with low psychopathic traits showed speeded responses when confronted with a fearful face, compared to a neutral face. This suggests that fearful faces do not lead to faster attentional deployment in individuals with elevated psychopathic traits