Dataset Information

Charting a Path to Success in Virtual Screening.

ABSTRACT: Docking is commonly applied to drug design efforts, especially high-throughput virtual screenings of small molecules, to identify new compounds that bind to a given target. Despite great advances and successful applications in recent years, a number of issues remain unsolved. Most of the challenges and problems faced when running docking experiments are independent of the specific software used, and can be ascribed to either improper input preparation or to the simplified approaches applied to achieve high-throughput speed. Being aware of approximations and limitations of such methods is essential to prevent errors, deal with misleading results, and increase the success rate of virtual screening campaigns. In this review, best practices and most common issues of docking and virtual screening will be discussed, covering the journey from the design of the virtual experiment to the hit identification.

SUBMITTER: Forli S

PROVIDER: S-EPMC4630810 | biostudies-literature | 2015 Oct

REPOSITORIES: biostudies-literature

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Charting a Path to Success in Virtual Screening.

Forli Stefano S

Molecules (Basel, Switzerland) 20151015 10

Docking is commonly applied to drug design efforts, especially high-throughput virtual screenings of small molecules, to identify new compounds that bind to a given target. Despite great advances and successful applications in recent years, a number of issues remain unsolved. Most of the challenges and problems faced when running docking experiments are independent of the specific software used, and can be ascribed to either improper input preparation or to the simplified approaches applied to a ...[more]

PMID: 26501243

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Project description:ObjectivesSince 2010, the Chinese government has gradually increased its investment in the training of general practitioners (GPs) to support their role as 'gatekeepers' in the healthcare system. However, this training is still organised from the perspective of specialist care. We aimed to assess the appropriateness of the principal GP admission training programme curricula in China, including Residents Training for GPs (RTGP), Residents Training for Assistant GPs (RTAGP) and Training for Specialists with General Practice interest (TSGP).SettingThe study focussed on GP training programmes in Shanghai, China.ParticipantsData on disease competences developed in three GP clinical training programmes (RTGP, RTAGP and TSGP) were derived from official programme training manuals. Data on the proportion of outpatient visits for each disease were taken from the Shanghai community healthcare centres grassroots outpatient database.Primary and secondary outcome measuresWe first conducted a quantitative analysis by comparing the structure of current training curricula with actual outpatient utilisation patterns across all community healthcare institutions in Shanghai from 2014 to 2018. Qualitative analysis was then conducted to evaluate GP training programmes based on Donabedian's model.ResultsQuantitative analysis showed that the distribution of diseases for which competences were taught did not match the composition of outpatient visits in community healthcare institutions. Concerns identified through qualitative analysis included teachers who were mostly specialists, lack of equipment for differential diagnosis in community healthcare institutions, insufficient teaching of referral standards and GP training in large hospitals that consistently neglected communication skills.ConclusionsThe establishment and implementation of admission training programmes for GPs in China lacks a focus on general practice training and may be improved by adopting an evidence-based general perspective aligned with the medical needs of the community.

Dataset Information

Charting a Path to Success in Virtual Screening.

Publications

Charting a Path to Success in Virtual Screening.

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