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Shape Screening specifications


Unique identifier OMICS_18859
Name Shape Screening
Software type Application/Script
Interface Command line interface
Restrictions to use License purchase required
Operating system Unix/Linux
Computer skills Advanced
Stability Stable
Free trial Yes
Maintained Yes


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Shape Screening citations


Design, Synthesis, and Evaluation of Dihydrobenzo[cd]indole 6 sulfonamide as TNF α Inhibitors

PMCID: 5893771
PMID: 29670876
DOI: 10.3389/fchem.2018.00098
call_split See protocol

[…] Standard Precise (SP) mode was used to do the molecular docking studies (Friesner et al., ; Halgren et al., ). EJMC-1 was first docked to TNF-α dimer, and its conformation in the complex was used for Shape Screening of the SPECS library (May 2013 version for 10 mg; 197,276 compounds). The Shape Similarity indexes between each compound in the library and the reference compound were calculated. A to […]


Management of Asymptomatic Patients With Positive Coronary Artery Calcium Scans

PMCID: 5689148
PMID: 29264512
DOI: 10.1210/js.2016-1080

[…] professional organizations that have also issued treatment guidelines for cardiovascular disease demonstrates very little agreement on diagnostic testing and treatment []. Guidelines published by the SHAPE (Screening for Heart Attack Prevention and Education) organization are in agreement with the recommendations in this article []. […]


Cost Effectiveness Analysis of Four Simulated Colorectal Cancer Screening Interventions, North Carolina

PMCID: 5325466
PMID: 28231042
DOI: 10.5888/pcd14.160158

[…] isions about investment in CRC screening programs. Because such decisions are often made at the state level, we chose to evaluate CRC interventions in a single state, North Carolina. The factors that shape screening preferences, access, and, ultimately, receipt and disparities in screening suggest that intervention programs should be tailored to current levels of health care, population characteri […]


Screening of Candidate Leaf Morphology Genes by Integration of QTL Mapping and RNA Sequencing Technologies in Oilseed Rape (Brassica napus L.)

PLoS One
PMCID: 5222374
PMID: 28068426
DOI: 10.1371/journal.pone.0169641

[…] nt species and even among varieties of the same species and is strongly influenced by genetics. Experiments in model species have identified some of the genes and mechanisms controlling leaf size and shape [, ].Screening of our QTL and RNA-Seq results, we identified 33 candidate genes, and the expression profiles of 25 genes were verified by qRT-PCR. Unfortunately, no evidence that these genes reg […]


Leveraging 3D chemical similarity, target and phenotypic data in the identification of drug protein and drug adverse effect associations

J Cheminform
PMCID: 4930585
PMID: 27375776
DOI: 10.1186/s13321-016-0147-1

[…] ed pharmacophoric calculations using Phase from Schrödinger package and assessed 3D similarity for all pairs of drugs. Each drug 3D most stable structure calculated previously was used as a template. Shape screening generated different conformers for the rest of drugs and aligned them to each template to identify common pharmacophoric features between each pair of drugs. The calculation yielded a […]


Benzyl Isothiocyanate Inhibits Prostate Cancer Development in the Transgenic Adenocarcinoma Mouse Prostate (TRAMP) Model, Which Is Associated with the Induction of Cell Cycle G1 Arrest

Int J Mol Sci
PMCID: 4783993
PMID: 26907265
DOI: 10.3390/ijms17020264

[…] whether BITC directly inhibits CDK activity, because several phytochemicals, including ITC, can bind to cellular proteins and BITC can bind to CDKs. However, the computational calculations from both shape screening and molecular modeling indicated that CDKs are unlikely to be the direct target of BITC. The results of shape screening using the Phase module (version 4.0, Schrödinger, LLC, New York, […]


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Shape Screening institution(s)
Schrödinger, LLC

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