A fully integrated, web-based, virtual screening platform has been developed to allow rapid virtual screening of large numbers of compounds. ORACLE is used to store information at all stages of the process. The system includes a large database of historical compounds from high throughput screenings (HTS) chemical suppliers, ATLAS, containing over 3.1 million unique compounds with their associated physiochemical properties (ClogP, MW, etc.). The database can be screened using a web-based interface to produce compound subsets for virtual screening or virtual library (VL) enumeration. In order to carry out the latter task within ORACLE a reaction data cartridge has been developed. Virtual libraries can be enumerated rapidly using the web-based interface to the cartridge. The compound subsets can be seamlessly submitted for virtual screening experiments, and the results can be viewed via another web-based interface allowing ad hoc querying of the virtual screening data stored in ORACLE.
Download full-text PDF |
Source |
|---|---|
| http://dx.doi.org/10.1016/S1093-3263(03)00137-2 | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
Virtual reality-based neuroproprioceptive physiotherapy in multiple sclerosis: a protocol for a double-arm randomised assessor-blinded controlled trial on upper extremity function, postural function and quality of life, with molecular and functional MRI assessment.
BMJ Open
January 2025
Department of Rheumatology and Physiotherapy, Third Faculty of Medicine, Charles University and Thomayer University Hospital, Prague, Czech Republic
Introduction: Upper limb (UL) impairment is common in people with multiple sclerosis (pwMS), and functional recovery of the UL is a key rehabilitation goal. Technology-based approaches, like virtual reality (VR), are increasingly promising. While most VR environments are task-oriented, our clinical approach integrates neuroproprioceptive 'facilitation and inhibition' (NFI) principles.
View Article and Find Full Text PDFPharmacological and non-pharmacological interventions for pain control in outpatient hysteroscopy: A systematic review.
Eur J Obstet Gynecol Reprod Biol
January 2025
Discipline of Surgery, University of Galway, Galway, Ireland.
Background: Outpatient hysteroscopy (OPH) is an important diagnostic and therapeutic intervention in gynaecology. However, the most common reason for failure is pain. Currently, there is no consensus regarding analgesia for OPH amongst the literature.
View Article and Find Full Text PDFIdentification of mitoxantrone as a potent inhibitor of CDK7/Cyclin H via structure-based virtual screening and In-Vitro validation by ADP-Glo kinase assay.
Bioorg Chem
December 2024
Department of Natural Products & Medicinal Chemistry, CSIR-Indian Institute of Chemical Technology, Tarnaka, Hyderabad 500007, Telangana, India; Academy of Scientific & Innovative Research (AcSIR), Ghaziabad 201002, India. Electronic address:
Cyclin-dependent kinases, CDK7 and CDK9 play critical roles in cancer by regulating transcriptional processes essential for cell proliferation and survival. Their dysregulation leads to aberrant gene expression, promoting oncogenic pathways and contributing to tumor growth and progression. This study aimed to identify a new chemotype for CDK7/9 inhibitors using a structure-based virtual screening approach.
View Article and Find Full Text PDFAssessing the Effectiveness of Interactive Robot-Assisted Virtual Health Coaching for Health Literacy and Disease Knowledge of Patients with Chronic Kidney Disease: Quasiexperimental Study.
J Med Internet Res
January 2025
Department of Health Promotion and Health Education, College of Education, National Taiwan Normal University, Taipei, Taiwan.
Background: Chronic kidney disease (CKD) imposes a significant global health and economic burden, impacting millions globally. Despite its high prevalence, public awareness and understanding of CKD remain limited, leading to delayed diagnosis and suboptimal management. Traditional patient education methods, such as 1-on-1 verbal instruction or printed brochures, are often insufficient, especially considering the shortage of nursing staff.
View Article and Find Full Text PDFIn silico drug repurposing at the cytoplasmic surface of human aquaporin 1.
PLoS One
January 2025
Genome and Structural Bioinformatics Group, Faculty of Medicine, Health and Life Science, Swansea University, Swansea, Wales, United Kingdom.
Aquaporin 1 (AQP1) is a key channel for water transport in peritoneal dialysis. Inhibition of AQP1 could therefore impair water transport during peritoneal dialysis. It is not known whether inhibition of AQP1 occurs unintentionally due to off-target interactions of administered medications.
View Article and Find Full Text PDFWant AI Summaries of new PubMed Abstracts delivered to your In-box?
Enter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!