We are participating in the challenge of identifying active compounds for target proteins using structure-based virtual screening (SBVS). We use an in-house customized docking program, CONSENSUS-DOCK, which is a customized version of the DOCK4 program in which three scoring functions (DOCK4, FlexX and PMF) and consensus scoring have been implemented. This paper compares the docking calculation results obtained using CONSENSUS-DOCK and DOCK4, and demonstrates that CONSENSUS-DOCK produces better results than DOCK4 for major X-ray structures obtained from the Protein Data Bank (PDB).
Download full-text PDF |
Source |
|---|---|
| http://dx.doi.org/10.1248/cpb.58.1655 | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
Ovarian cancer staging and follow-up: updated guidelines from the European Society of Urogenital Radiology female pelvic imaging working group.
Eur Radiol
January 2025
Department of Radiology, Montpellier Research Center Institute, PINKCC Laboratory, Montpellier, France.
Objective: To provide up-to-date European Society of Urogenital Radiology (ESUR) guidelines for staging and follow-up of patients with ovarian cancer (OC).
Methods: Twenty-one experts, members of the female pelvis imaging ESUR subcommittee from 19 institutions, replied to 2 rounds of questionnaires regarding imaging techniques and structured reporting used for pre-treatment evaluation of OC patients. The results of the survey were presented to the other authors during the group's annual meeting.
Early childhood stress and amygdala structure in children and adolescents with neurodevelopmental disorders.
Brain Struct Funct
January 2025
Applied Psychology, Faculty of Education, University of Western Ontario, 1137 Western Rd, London, ON, N6G 1G7, Canada.
Children and adolescents with neurodevelopmental disorders such as autism spectrum disorder (ASD) and attention deficit hyperactivity disorder (ADHD) may be more susceptible to early life stress compared to their neurotypical peers. This increased susceptibility may be linked to regionally-specific changes in the striatum and amygdala, brain regions sensitive to stress and critical for shaping maladaptive behavioural responses. This study examined early life stress and its impact on striatal and amygdala development in 62 children and adolescents (35 males, mean age = 10.
View Article and Find Full Text PDFComparative analysis of imaging and pathological features in diagnosis of endometrial carcinosarcoma based on multimodal MRI.
Arch Gynecol Obstet
January 2025
Department of Radiology, The First Affiliated Hospital of Guangxi Medical University, No. 6 Shuangyong Road, Nanning, 530021, Guangxi, China.
Purpose: This case report aims to present a rare case of endometrial carcinosarcoma, a highly malignant tumor with a poor prognosis. The primary objective is to describe this unique case's clinical presentation, multimodal magnetic resonance imaging (MRI) features, typical histopathological characteristics and surgical treatment.
Methods: A detailed analysis of the patient's medical history, preoperative imaging evaluation, and treatment approach was conducted.
Neuroprotective Indole Alkaloids from the Soil-Derived Fungus sp. XZ8.
J Nat Prod
January 2025
Shaanxi Key Laboratory of Natural Products & Chemical Biology, College of Chemistry and Pharmacy, Northwest A&F University, Yangling, Shaanxi 712100, People's Republic of China.
A chemical investigation of the soil-derived fungus sp. XZ8 led to the isolation of five new indole alkaloids, trichindoles A-E (-), with diverse architectures, along with seven known analogues (-). Their structures were elucidated by extensive spectroscopic data analysis, and their absolute configurations were determined by single-crystal X-ray diffraction and modified Mosher's method.
View Article and Find Full Text PDFDeciphering repair pathways of clustered DNA damage in human TK6 cells: insights from atomic force microscopy direct visualization.
Nucleic Acids Res
January 2025
Kansai Institute for Photon Science, National Institutes for Quantum Science and Technology (QST), 8-1-7 Umemidai, Kizugawa-shi, Kyoto 619-0215, Japan.
Ionizing radiation induces various types of DNA damage, and the reparability and lethal effects of DNA damage differ depending on its spatial density. Elucidating the structure of radiation-induced clustered DNA damage and its repair processes will enhance our understanding of the lethal impact of ionizing radiation and advance progress toward precise therapeutics. Previously, we developed a method to directly visualize DNA damage using atomic force microscopy (AFM) and classified clustered DNA damage into simple base damage clusters (BDCs), complex BDCs and complex double-strand breaks (DSBs).
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!