molli: A General Purpose Python Toolkit for Combinatorial Small Molecule Library Generation, Manipulation, and Feature Extraction.

The construction, management, and analysis of large molecular libraries is critical in many areas of modern chemistry. Herein, we introduce the MOLecular LIibrary toolkit, "molli", which is a Python 3 cheminformatics module that provides a streamlined interface for manipulating large libraries. Three-dimensional, combinatorial molecule libraries can be expanded directly from two-dimensional chemical structure fragments stored in CDXML files with high stereochemical fidelity.

A pilot randomised controlled trial of a telehealth-delivered brief 'Sleeping Sound Autism' intervention for autistic children.

Background: Access to behavioural sleep intervention is beneficial for autistic children, yet many families face barriers to access associated with location and time. Preliminary evidence supports telehealth-delivered sleep intervention. However, no studies have evaluated brief telehealth sleep intervention.

The Connection Between Sleep Problems and Emotional and Behavioural Difficulties in Autistic Children: A Network Analysis.

The interactions between sleep problems, autism symptoms and emotional and behavioural difficulties were explored using network analysis in 240 autistic children (mean age: 8.8 years, range 5-13 years) with moderate to severe sleep problems. Findings revealed a highly connected and interpretable network, with three separate clusters identified of the modelled variables.

A machine-learning tool to predict substrate-adaptive conditions for Pd-catalyzed C-N couplings.

Machine-learning methods have great potential to accelerate the identification of reaction conditions for chemical transformations. A tool that gives substrate-adaptive conditions for palladium (Pd)-catalyzed carbon-nitrogen (C-N) couplings is presented. The design and construction of this tool required the generation of an experimental dataset that explores a diverse network of reactant pairings across a set of reaction conditions.

Using Life Course Theory to Explore the Association Between Autistic Traits, Child, Family, and School Factors and the Successful Transition to Secondary School.

Life Course Theory contends that school transitions can interrupt academic and wellbeing trajectories, depending on child, family, and school factors. Hierarchical regression analyses examined how autistic traits were associated with school transition outcomes. Autistic traits explained 12% of the variance in Quality of Life (QOL), 24% of the variance in mental health and 9% of the variance in school belonging.

The impact of COVID-19 on sleep for autistic children: A systematic review.

Background: Up to 80% of children with autism experience behavioural sleep problems, predominantly relating to bedtime resistance, sleep anxiety, sleep dysregulation, and shorter duration, which are associated with increased autistic symptom expression and emotional and behavioural difficulties. Researchers predicted the COVID-19 pandemic would worsen sleep and behavioural difficulties for autistic children, due to their need for routine and certainty. This systematic review is the first to focus on delineating the role of sleep disturbance in exacerbating autistic symptoms and internalising and externalising behaviours during the pandemic.

Randomised Controlled Trial of a Behavioural Sleep Intervention, 'Sleeping Sound', for Autistic Children: 12-Month Outcomes and Moderators of Treatment.

This study examined the sustained and moderating effects of a behavioural sleep intervention for autistic children in a randomised controlled trial. Autistic children (5-13 years) with sleep problems were randomised to the Sleeping Sound intervention or Treatment as Usual (TAU). At 12-month follow-up (n = 150), caregivers of children in the Sleeping Sound group reported greater reduction in child sleep problems compared to TAU (p < .

Acceptability of a behavioural sleep intervention for autistic children: A qualitative evaluation of Sleeping Sound.

Objective: The aim of the current study was to evaluate parental perceptions of the acceptability of a brief behavioural sleep intervention for autistic children (aged 5-13 years) using the Theoretical Framework of Acceptability (TFA).

Methods: Qualitative data were collected during a large randomised controlled trial evaluating the efficacy of the Sleeping Sound intervention: 123 families were randomised to the intervention group, of which 115 (93%) completed at least one intervention session and 82 (67%) provided qualitative evaluation data in the 3-month follow-up survey. Consultation records from intervention sessions and parent surveys were qualitatively analysed post hoc using a hybrid approach to thematic analysis.

Understanding the Benefits of Brief Classroom-Based Physical Activity Interventions on Primary School-Aged Children's Enjoyment and Subjective Wellbeing: A Systematic Review.

Background: Engaging in classroom-based physical activity (PA) breaks may help increase children's subjective wellbeing and enjoyment of PA, important precursors for children to remain engaged in PA. We conducted a systematic review to investigate the effect of brief classroom-based PA interventions on primary school children's subjective wellbeing and enjoyment of PA.

Methods: Databases were reviewed between the earliest date of records and April 2020.

Sleeping Sound Autism Spectrum Disorder (ASD): a randomised controlled trial of a brief behavioural sleep intervention in primary school-aged autistic children.

Background: Behavioural sleep problems are common in children with autism spectrum disorder (ASD); however, evidence for the efficacy of behavioural sleep interventions is limited. This study examined the efficacy of a brief behavioural sleep intervention in autistic children. It was hypothesised that the intervention would reduce overall child sleep problems (primary outcome), in addition to improvements in children's social, emotional, cognitive, academic functioning, and quality of life, and parent/caregivers' stress, quality of life, and mental health (secondary outcomes).

The feasibility and acceptability of a classroom-based physical activity program for children attending specialist schools: a mixed-methods pilot study.

Background: Children with disabilities often engage in less than the recommended amount of daily physical activity (PA). Classroom-based PA breaks are a favourable method of promoting PA for children. However, evaluations of these programs in specialist schools are scarce, with even less research into their feasibility and acceptability.

A national harmonised data collection network for neurodevelopmental disorders: A transdiagnostic assessment protocol for neurodevelopment, mental health, functioning and well-being.

Background: Children with neurodevelopmental disorders share common phenotypes, support needs and comorbidities. Such overlap suggests the value of transdiagnostic assessment pathways that contribute to knowledge about research and clinical needs of these children and their families. Despite this, large transdiagnostic data collection networks for neurodevelopmental disorders are not well developed.

Autism Spectrum Disorder and Intellectual Disability: A Pilot Study Exploring Associations between Child Sleep Problems, Child Factors and Parent Factors.

Sleep problems are common in children with autism spectrum disorder (ASD). However, few studies have undertaken group comparisons of sleep profiles and factors associated with poorer sleep between children with ASD without intellectual disability (ID; hereafter referred to as ASD) and ASD with co-occurring ID (hereafter referred to as ASD + ID). This study aimed to (1) compare child (sleep problems and emotional and behavioural problems (EBPs)) and parent factors (parenting stress and mental health) for children with ASD compared to children with ASD + ID, and (2) examine the associations between sleep problems and child and parent factors in both groups.

AllPlay Dance: Two Pilot Dance Projects for Children With Disability, Developed and Assessed With a Dance Studies Approach.

AllPlay Dance is founded on a collaborative approach to research between the School of Psychology and the School of Communication of Creative Arts, both of Deakin University. The research is also undertaken in partnership with professional ballet company, Queensland Ballet. This paper describes the development and execution of two pilot projects for children with disability, utilizing a dance studies methodology.

Co-designed Mindful Parenting for Parents of Children with ADHD: A Pilot and Feasibility Study.

This mixed-methods single arm pilot study examined the feasibility, acceptability, and preliminary outcomes of a co-designed mindful parenting intervention for parents of children with ADHD, Parents that Mind (PTM). The 5-week parent-only intervention comprised two face-to-face group retreats and 5 weeks home practice. Eighteen parents of children with ADHD participated in PTM, completing self-report questionnaires and semi-structured interviews.

Leveraging Machine Learning for Enantioselective Catalysis: From Dream to Reality.

Catalyst optimization for enantioselective transformations has traditionally relied on empirical evaluation of catalyst properties. Although this approach has been successful in the past it is intrinsically limited and inefficient. To address this problem, our laboratory has developed a fully informatics guided workflow to leverage the power of artificial intelligence (AI) and machine learning (ML) to accelerate the discovery and optimization of any class of catalyst for any transformation.

How Do Physical Activity and Sedentary Behaviour Affect Motor Competence in Children with Autism Spectrum Disorder Compared to Typically Developing Children: A Pilot Study.

Older children with Autism Spectrum Disorder (ASD) have high levels of motor impairment, however we are unsure if similar patterns exist in young children. This study aimed to investigate motor competence in four-to-seven-year-old children with (n = 17) and without (n = 17) ASD. A series of ANOVAS indicated children with ASD performed significantly poorer on all measures of motor competence, except MABC-2 manual dexterity and ball skills subscales.

Repetitive transcranial magnetic stimulation (rTMS) in autism spectrum disorder: protocol for a multicentre randomised controlled clinical trial.

Introduction: There are no well-established biomedical treatments for the core symptoms of autism spectrum disorder (ASD). A small number of studies suggest that repetitive transcranial magnetic stimulation (rTMS), a non-invasive brain stimulation technique, may improve clinical and cognitive outcomes in ASD. We describe here the protocol for a funded multicentre randomised controlled clinical trial to investigate whether a course of rTMS to the right temporoparietal junction (rTPJ), which has demonstrated abnormal brain activation in ASD, can improve social communication in adolescents and young adults with ASD.

A brief clinician training program to manage sleep problems in ADHD: what works and what do clinicians and parents think?

Objective/background: Brief behavioural sleep interventions have been shown to be effective in treating sleep problems in children with ADHD. Little research, however, has focused on the translational aspects of these programs from the consumer perspective. This study aimed to explore clinician and parent views of a brief training program in managing sleep problems in children with ADHD.

Dreams, False Starts, Dead Ends, and Redemption: A Chronicle of the Evolution of a Chemoinformatic Workflow for the Optimization of Enantioselective Catalysts.

Catalyst design in enantioselective catalysis has historically been driven by empiricism. In this endeavor, experimentalists attempt to qualitatively identify trends in structure that lead to a desired catalyst function. In this body of work, we lay the groundwork for an improved, alternative workflow that uses quantitative methods to inform decision making at every step of the process.

Effects of classroom-based active breaks on cognition, sitting and on-task behaviour in children with intellectual disability: a pilot study.

Background: Classroom-based active breaks can help typically developing children reduce sitting, increase physical activity and improve cognitive functions and on-task behaviour. Yet, this strategy has not been tested in children with intellectual disability (ID) - a population who are insufficiently active. This study aimed to investigate the effects of a 5-week active breaks intervention on cognitive functions and on-task behaviour in schoolchildren with ID.

Can a Community-Based Football Program Benefit Motor Ability in Children with Autism Spectrum Disorder? A Pilot Evaluation Considering the Role of Social Impairments.

This non-randomised pilot study evaluated the impact of a community football program on motor ability in children aged 5-12 years with autism spectrum disorder. Sixteen children were evaluated at baseline-and-post attendance in a football program for a varied number of weeks and compared to 19 children engaging in treatment-as-usual. Primary analyses indicated a statistically significant increase in total MABC-2, aiming and catching, and balance scores for the intervention group, with no changes in scores in the comparison group.