19 papers · ranked by Valyu relevance
Dagmar Stumpfe, Erik Gilberg, Jürgen Bajorath
Aim: Generation of a database of analog series (ASs) with high assay hit rates for the exploration of assay interference and multi-target activities of compounds. Methodology: ASs were computationally extracted from extensively tested screening compounds with high hit rates. Data: A total of 6941 ASs were assembled…
Daniel Spinks, Leah S Torrie, Stephen Thompson, Justin R Harrison + 5 more
'Julie A Frearson' 'Kevin D Read' 'Alan H Fairlamb' 'Paul G Wyatt' 'Ian H Gilbert'] Trypanothione synthetase (TryS) is essential for the survival of the protozoan parasite Trypanosoma brucei, which causes human African trypanosomiasis. It is one of only a handful of chemically validated targets for T. brucei in vivo.…
V. M. Akimov, V. M. Azriel’, L. I. Kolesnikova, L. Yu. Rusin + 1 more
'Mikhail B. Sevryuk'] Abstract We propose a general impulsive model for scattering of molecules from a flat solid surface. It is assumed within the framework of this model that an encounter of an atom (or ion) with the surface is a series of elastic (in the direction normal to the surface) hits of the atom against…
Charis Georgiou, Ludvik Olai Espeland, Hemalatha Bukya, Vladyslav Yadrykhinsky + 3 more
There is an urgent need for new antibiotics. FabF (3-oxoacyl-[acyl-carrier-protein] synthase 2), which catalyses the rate limiting condensation reaction in the fatty acid synthesis II pathway, is an attractive target. Very few inhibitors of FabF are known and most are derived from natural products. In an effort to…
Erik Gilberg, Dagmar Stumpfe, Jürgen Bajorath
A large-scale statistical analysis of hit rates of extensively assayed compounds is presented to provide a basis for a further assessment of assay interference potential and multi-target activities. A special feature of this investigation has been the inclusion of compound series information in activity analysis and…
Authors not listed
Active deep learning offers a promising approach for hit discovery starting from limited data by iteratively updating and improving models during screening by applying new data and adapting decisions. Key open questions include how best to explore chemical space, how it compares to non-iterative methods, and how to use…
Giulio Nannetti, Beatrice Mercorelli, Alessandro Bazzacco, Nicolò Santi + 6 more
Dengue virus (DENV) poses a major public health concern as it is responsible for approximately 100 million human infections annually. Since no antiviral drugs are currently available to treat DENV infection, the development of effective therapeutic strategies is urgently needed. For anti-DENV drug discovery, the…
Vicky M Avery, Sridevi Bashyam, Jeremy N Burrows, Sandra Duffy + 7 more
'George Papadatos' 'Shyni Puthukkuti' 'Yuvaraj Sambandan' 'Shivendra Singh' 'Thomas Spangenberg' 'David Waterson' 'Paul Willis'] Background In view of the need to continuously feed the pipeline with new anti-malarial agents adapted to differentiated and more stringent target product profiles (e.g., new modes of action…
Emma K. Grant, David J. Fallon, Michael M. Hann, Ken G. M. Fantom + 11 more
Advances in genomic analyses enable the identification of new proteins that are associated with disease. To validate these targets, tool molecules are required to demonstrate that a ligand can have a disease-modifying effect. Currently, as tools are reported for only a fraction of the proteome, platforms for ligand…
Yunyi Li, Tong Wang
Our goal is to predict the location of the next crime in a crime series, based on the identified previous offenses in the series. We build a predictive model called Next Hit Predictor (NHP) that finds the most likely location of the next serial crime via a carefully designed risk model. The risk model follows the…
Fengling Li, Suzanne Ackloo, Cheryl H. Arrowsmith, Fuqiang Ban + 91 more
The CACHE challenges are a series of prospective benchmarking exercises meant to evaluate progress in the field of computational hit-finding. Here we report the results of the inaugural CACHE #1 challenge in which 23 computational teams each selected up to 100 commercially available compounds that they predicted would…
А. В. Саченко, Yu. V. Kryuchenko, V. P. Kostylyov, A. V. Bobyl + 7 more
'E. I. Terukov' 'С. Н. Аболмасов' 'А. Абрамов' 'D. A. Andronikov' 'M. Z. Shvarts' 'I.O. Sokolovskyi' 'Mykhaylo Evstigneev'] Theoretical expressions for the photocurrent in Heterojunction solar cells with Intrinsic Thin layer (HIT cells) are derived taking into account tunneling of electrons and holes through…
Lingling Shen, Jian Fang, Lulu Liu, Fei Yang + 3 more
We present a user-friendly molecular generative pipeline called Pocket Crafter, specifically designed to facilitate hit finding activity in the drug discovery process. This workflow utilized a 3D (three-dimensional) generative modeling method, e.g. Pocket2Mol, for the de novo design of molecules in spatial perspective…
Shaghayegh Agah, Yejin Kim, Neeraj Sharma, Mayur Nankani + 3 more
'Kevin Foley' 'H. Howie Huang' 'Sardar Hamidian'] Addressing the cold-start issue in content recommendation remains a critical ongoing challenge. In this work, we focus on tackling the cold-start problem for movies on a large entertainment platform. Our primary goal is to forecast the popularity of cold-start movies…
Chiara Bosetti, Albert Galera-Prat, Sven T. Sowa, Alexandra Gade + 8 more
In the past, development of tankyrase inhibitors has focused on the ADP-ribosyltransferase domain. Targeting tankyrases ability to interact with protein substrates through their ARC domains represents an alternative strategy to be explored as a therapeutic approach against specific protein-protein interactions. In this…
Authors not listed
Orthosteric inhibitors of the human heterodimeric DNA mismatch repair complex MutSbeta were identified by high-throughput screening. Following extensive hit confirmation to remove false positives, two series were found to give consistent activity free of likely artefactual effects. Extensive hit profiling confirmed an…
Jordan Muraskin, Jason Sherwin
Making quick, accurate decisions is crucial in competitive sports like softball, where perceptual-cognitive skills can significantly impact on-field performance. This study evaluates the long-term effectiveness of a targeted perceptual-cognitive training program, delivered through the uHIT platform, on improving…
Daniel WA Buchan
In this paper we present the first exhaustive analysis of iterative protein search drift and show how such results may impact downstream modelling. Assembling and extracting evolutionary information from families of related proteins is a core challenge in the studey of molecular evolution. For instance, iterative…
Bruno Thiago de Lima Nichio, Aryel Marlus Repula de Oliveira, Camilla Reginatto de Pierri, Leticia Graziela Costa Santos + 4 more
The need to develop computational tools and techniques that can predict efficiently consistent groups of family proteins in large volume of biological information is still a great perspective in Bioinformatic studies. Besides that, it is difficult to increase speed demanding low computational processing to minimize the…