Web site
View article
HPEPDOCK: a web server for blind peptide–protein docking based on a hierarchical algorithm Open
Protein-peptide interactions are crucial in many cellular functions. Therefore, determining the structure of protein-peptide complexes is important for understanding the molecular mechanism of related biological processes and developing pe…
View article
THPdb: Database of FDA-approved peptide and protein therapeutics Open
THPdb (http://crdd.osdd.net/raghava/thpdb/) is a manually curated repository of Food and Drug Administration (FDA) approved therapeutic peptides and proteins. The information in THPdb has been compiled from 985 research publications, 70 pa…
View article
PrankWeb: a web server for ligand binding site prediction and visualization Open
PrankWeb is an online resource providing an interface to P2Rank, a state-of-the-art method for ligand binding site prediction. P2Rank is a template-free machine learning method based on the prediction of local chemical neighborhood liganda…
View article
DrugCentral: online drug compendium Open
DrugCentral (http://drugcentral.org) is an open-access online drug compendium. DrugCentral integrates structure, bioactivity, regulatory, pharmacologic actions and indications for active pharmaceutical ingredients approved by FDA and other…
View article
Does It Pay to Pay Attention? Open
We employ a novel brokerage account data set to investigate which individual investors are the most attentive, how investors allocate their attention, and the relation between investor attention and performance. Attention is positively rel…
View article
Recent Advances in Design of Fluorescence-Based Assays for High-Throughput Screening Open
[Image: see text]
View article
ADMET-AI: a machine learning ADMET platform for evaluation of large-scale chemical libraries Open
Motivation The emergence of large chemical repositories and combinatorial chemical spaces, coupled with high-throughput docking and generative AI, have greatly expanded the chemical diversity of small molecules for drug discovery. Selectin…
View article
Quantifying Sentiment with News Media across Local Housing Markets Open
This paper develops first measures of housing sentiment for 34 cities across the United States by quantifying the qualitative tone of local housing news. Housing media sentiment has significant predictive power for future house prices, lea…
View article
Mol*: Towards a Common Library and Tools for Web Molecular Graphics Open
Advances in experimental techniques are providing access to structures of ever more complex and larger macromolecular systems. Web-browser based visualization and analysis of macromolecular structures and associated data represents a cruci…
View article
The Evolution of the Manosphere Across the Web Open
In this paper, we present a large-scale characterization of the Manosphere, a conglomerate of Web-based misogynist movements roughly focused on "men's issues," which has seen significant growth over the past years. We do so by gathering an…
View article
Applying a Virtual Reality Platform in Environmental Chemistry Education To Conduct a Field Trip to an Overseas Site Open
Field trips are a common activity for instructors to engage students and give them a first-hand understanding of a subject, especially in environmental chemistry. However, the planning and execution for a field trip is logistically challen…
View article
SuperDRUG2: a one stop resource for approved/marketed drugs Open
Regular monitoring of drug regulatory agency web sites and similar resources for information on new drug approvals and changes to legal status of marketed drugs is impractical. It requires navigation through several resources to find compl…
View article
Multi-Site Infant Brain Segmentation Algorithms: The iSeg-2019 Challenge Open
To better understand early brain development in health and disorder, it is critical to accurately segment infant brain magnetic resonance (MR) images into white matter (WM), gray matter (GM), and cerebrospinal fluid (CSF). Deep learning-ba…
View article
ADMETboost: a web server for accurate ADMET prediction Open
The absorption, distribution, metabolism, excretion, and toxicity (ADMET) properties are important in drug discovery as they define efficacy and safety. In this work, we applied an ensemble of features, including fingerprints and descripto…
View article
Finding interaction. Political parties and leaders in Twitter during 2015 General Elections Open
In the last electoral campaigns, the use of Twitter has had a relevant role in the communication strategies posed by political actors. In the same way than other social network sites, Twitter promotes new dynamics of citizen participation …
View article
eMolTox: prediction of molecular toxicity with confidence Open
Summary In this work, we present eMolTox, a web server for the prediction of potential toxicity associated with a given molecule. A total of 174 toxicology-related in vitro/vivo experimental datasets were used for model construction and Mo…
View article
YeasTSS: an integrative web database of yeast transcription start sites Open
The transcription initiation landscape of eukaryotic genes is complex and highly dynamic. In eukaryotes, genes can generate multiple transcript variants that differ in 5′ boundaries due to usages of alternative transcription start sites (T…
View article
3DLigandSite: structure-based prediction of protein–ligand binding sites Open
3DLigandSite is a web tool for the prediction of ligand-binding sites in proteins. Here, we report a significant update since the first release of 3DLigandSite in 2010. The overall methodology remains the same, with candidate binding sites…
View article
Do Corporate Disclosures Constrain Strategic Analyst Behavior? Open
We show that analyst behavior changes in response to a randomly assigned shock that exogenously varies the timeliness and cost of accessing mandatory disclosures in the cross-section of investors: analysts reduce coverage and issue less op…
View article
On Landing and Internal Web Pages Open
There is a rich body of literature on measuring and optimizing nearly every aspect of the web, including characterizing the structure and content of web pages, devising new techniques to load pages quickly, and evaluating such techniques. …
View article
Solvation Effects in Organic Chemistry Open
ADVERTISEMENT RETURN TO ISSUEEditorialNEXTSolvation Effects in Organic ChemistryCynthia J. Burrows*Cynthia J. BurrowsDepartment of Chemistry, University of Utah, 315 S 1400 E, Salt Lake City, Utah 84112-0850, United States*Email: [email pr…
View article
Development of a Statewide, Publicly Accessible Drug Overdose Surveillance and Information System Open
In response to Rhode Island’s overdose epidemic, we developed a collaborative, statewide online “dashboard” to provide the public with timely overdose surveillance data. The Web site— www.PreventOverdoseRI.org (PORI)—offers user-friendly d…
View article
Debt Priority Structure, Market Discipline, and Bank Conduct Open
© The Author 2017. Published by Oxford University Press on behalf of The Society for Financial Studies. All rights reserved. We examine how debt priority structure affects bank funding costs and soundness. Leveraging an unexplored natural …
View article
<span>A</span>nchor<span>Q</span>uery: <span>R</span>apid online virtual screening for small‐molecule protein–protein interaction inhibitors Open
AnchorQuery ( http://anchorquery.csb.pitt.edu ) is a web application for rational structure‐based design of protein–protein interaction (PPI) inhibitors. A specialized variant of pharmacophore search is used to rapidly screen libraries con…
View article
Emerging Technologies for Biocatalysis in the Pharmaceutical Industry Open
ADVERTISEMENT RETURN TO ISSUEViewpointNEXTEmerging Technologies for Biocatalysis in the Pharmaceutical IndustryRussell D. Lewis*Russell D. LewisPfizer Worldwide Research and Development, 445 Eastern Point Road, Groton, Connecticut 06340, U…
View article
The redesigned Forensic Research/Reference on Genetics-knowledge base, FROG-kb Open
The Forensic Resource/Reference on Genetics-knowledge base (FROG-kb) web site was introduced in 2011 and in the five years since the previous publication ongoing research into how the database can better serve forensics has resulted in ext…
View article
Historical Returns of the Market Portfolio Open
We create an annual return index for the invested global multiasset market portfolio. We use a newly constructed unique data set covering the entire market of financial investors. We analyze returns and risk from 1960 to 2017, a period dur…
View article
ConjuPepDB: a database of peptide–drug conjugates Open
Peptide–drug conjugates are organic molecules composed of (i) a small drug molecule, (ii) a peptide and (iii) a linker. The drug molecule is mandatory for the biological action, however, its efficacy can be enhanced by targeted delivery, w…
View article
The Dynamics of Disagreement Open
In this paper, we infer how the estimates of firm value by “optimists” and “pessimists” evolve in response to information shocks. Specifically, we examine returns and disagreement measures for portfolios of short-sale-constrained stocks th…
View article
CDS Momentum: Slow-Moving Credit Ratings and Cross-Market Spillovers Open
This paper highlights the adverse consequences of sluggish credit rating updates in creating information efficiency distortions and investment anomalies. We first document significant credit default swap (CDS) return momentum yielding 7.1%…