Cargando…

Incorporating Virtual Reactions into a Logic-based Ligand-based Virtual Screening Method to Discover New Leads

The use of virtual screening has become increasingly central to the drug development pipeline, with ligand-based virtual screening used to screen databases of compounds to predict their bioactivity against a target. These databases can only represent a small fraction of chemical space, and this pape...

Descripción completa

Detalles Bibliográficos
Autores principales:	Reynolds, Christopher R, Muggleton, Stephen H, Sternberg, Michael J E
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	WILEY-VCH Verlag 2015
Materias:	Full Papers
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4641463/ https://www.ncbi.nlm.nih.gov/pubmed/26583052 http://dx.doi.org/10.1002/minf.201400162

Ejemplares similares

Integrating logic-based machine learning and virtual screening to discover new drugs
por: Reynolds, Christopher R, et al.
Publicado: (2012)

Selective ligands of estrogen receptor β discovered using pharmacophore mapping and structure-based virtual screening
por: Chen, Lei, et al.
Publicado: (2014)

Fragment-based virtual screening discovers potential new Plasmodium PI4KIIIβ ligands
por: Ibezim, Akachukwu, et al.
Publicado: (2022)

Optimal assignment methods for ligand-based virtual screening
por: Jahn, Andreas, et al.
Publicado: (2009)

Ligand-Based Virtual Screening Based on the Graph Edit Distance
por: Rica, Elena, et al.
Publicado: (2021)

Fusing similarity rankings in ligand-based virtual screening
por: Willett, Peter
Publicado: (2013)

Consensus queries in ligand-based virtual screening experiments
por: Berenger, Francois, et al.
Publicado: (2017)

Thiazolidinedione-Based PI3Kα Inhibitors: An Analysis of Biochemical and Virtual Screening Methods
por: Pinson, Jo-Anne, et al.
Publicado: (2011)

Evaluation of different machine learning methods for ligand-based virtual screening
por: Kurczab, R, et al.
Publicado: (2011)

Condorcet and borda count fusion method for ligand-based virtual screening
por: Ahmed, Ali, et al.
Publicado: (2014)

Automated identification of protein-ligand interaction features using Inductive Logic Programming: a hexose binding case study
por: A Santos, Jose C, et al.
Publicado: (2012)

Ubiquitination Regulators Discovered by Virtual Screening for the Treatment of Cancer
por: Song, Ying-Qi, et al.
Publicado: (2021)

Exploring benchmark dataset bias in ligand based virtual screening
por: Baumann, Knut, et al.
Publicado: (2008)

Adapting Document Similarity Measures for Ligand-Based Virtual Screening
por: Himmat, Mubarak, et al.
Publicado: (2016)

VSFlow: an open-source ligand-based virtual screening tool
por: Jung, Sascha, et al.
Publicado: (2023)

Discovery of High-Affinity Amyloid Ligands Using a Ligand-Based Virtual Screening Pipeline
por: Chisholm, Timothy S., et al.
Publicado: (2023)

DUckCov: a Dynamic Undocking‐Based Virtual Screening Protocol for Covalent Binders
por: Rachman, Moira, et al.
Publicado: (2019)

Virtual Lead Identification of Farnesyltransferase Inhibitors Based on Ligand and Structure-Based Pharmacophore Techniques
por: Al-Balas, Qosay A., et al.
Publicado: (2013)

Fusing Docking Scoring Functions Improves the Virtual Screening Performance for Discovering Parkinson’s Disease Dual Target Ligands
por: Perez-Castillo, Yunierkis, et al.
Publicado: (2017)

Best of Both Worlds: On the Complementarity of Ligand-Based and Structure-Based Virtual Screening
por: Broccatelli, Fabio, et al.
Publicado: (2014)

Spherical Harmonics Coefficients for Ligand-Based Virtual Screening of Cyclooxygenase Inhibitors
por: Wang, Quan, et al.
Publicado: (2011)

Evaluation of a Bayesian inference network for ligand-based virtual screening
por: Chen, Beining, et al.
Publicado: (2009)

Open-source platform to benchmark fingerprints for ligand-based virtual screening
por: Riniker, Sereina, et al.
Publicado: (2013)

Implicit-descriptor ligand-based virtual screening by means of collaborative filtering
por: Srinivas, Raghuram, et al.
Publicado: (2018)

Hybrid-Enhanced Siamese Similarity Models in Ligand-Based Virtual Screen
por: Altalib, Mohammed Khaldoon, et al.
Publicado: (2022)

A Ligand-Based Virtual Screening Method Using Direct Quantification of Generalization Ability
por: Dai, Weixing, et al.
Publicado: (2019)

Methods for Similarity-based Virtual Screening
por: Kristensen, Thomas G., et al.
Publicado: (2013)

Lead Discovery Using Virtual Screening
por: Bikker, Jack Andrew, et al.
Publicado: (2009)

A Loop‐Based and AGO‐Incorporated Virtual Screening Model Targeting AGO‐Mediated miRNA–mRNA Interactions for Drug Discovery to Rescue Bone Phenotype in Genetically Modified Mice
por: Zhuo, Zhenjian, et al.
Publicado: (2020)

Virtual ligand screening: strategies, perspectives and limitations
por: Klebe, Gerhard
Publicado: (2006)

Structure-based and ligand-based virtual screening of novel methyltransferase inhibitors of the dengue virus
por: Lim, See Ven, et al.
Publicado: (2011)

Virtual Screening on Marine Natural Products for Discovering TMPRSS2 Inhibitors
por: Mahmudpour, Mehdi, et al.
Publicado: (2021)

Merging Ligand-Based and Structure-Based Methods in Drug Discovery: An Overview of Combined Virtual Screening Approaches
por: Vázquez, Javier, et al.
Publicado: (2020)

Quantum Chemical Approaches in Structure-Based Virtual Screening and Lead Optimization
por: Cavasotto, Claudio N., et al.
Publicado: (2018)

Assessment of a probabilistic framework for combining structure- and ligand-based virtual screening
por: Fulle, Simone, et al.
Publicado: (2012)

Ligand-Based Virtual Screening Using Bayesian Inference Network and Reweighted Fragments
por: Ahmed, Ali, et al.
Publicado: (2012)

Contact-based ligand-clustering approach for the identification of active compounds in virtual screening
por: Mantsyzov, Alexey B, et al.
Publicado: (2012)

Benchmarking Ligand-Based Virtual High-Throughput Screening with the PubChem Database
por: Butkiewicz, Mariusz, et al.
Publicado: (2013)

Discovery of Novel Androgen Receptor Ligands by Structure-based Virtual Screening and Bioassays
por: Zhou, Wenfang, et al.
Publicado: (2018)

QEX: target-specific druglikeness filter enhances ligand-based virtual screening
por: Mochizuki, Masahiro, et al.
Publicado: (2018)

Cannot write session to /tmp/vufind_sessions/sess_h5o7vhqv0q0n82sf28r7s4hq4k