Cargando…

QEX: target-specific druglikeness filter enhances ligand-based virtual screening

Druglikeness is a useful concept for screening drug candidate compounds. We developed QEX, which is a new druglikeness index specific to individual targets. QEX is an improvement of the quantitative estimate of druglikeness (QED) method, which is a popular quantitative evaluation method of drugliken...

Descripción completa

Detalles Bibliográficos
Autores principales:	Mochizuki, Masahiro, Suzuki, Shogo D., Yanagisawa, Keisuke, Ohue, Masahito, Akiyama, Yutaka
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	Springer International Publishing 2018
Materias:	Original Article
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6394530/ https://www.ncbi.nlm.nih.gov/pubmed/29971617 http://dx.doi.org/10.1007/s11030-018-9842-3

Ejemplares similares

Spresso: an ultrafast compound pre-screening method based on compound decomposition
por: Yanagisawa, Keisuke, et al.
Publicado: (2017)

Effective Protein–Ligand Docking Strategy via Fragment Reuse and a Proof-of-Concept Implementation
por: Yanagisawa, Keisuke, et al.
Publicado: (2022)

MEGADOCK-Web: an integrated database of high-throughput structure-based protein-protein interaction predictions
por: Hayashi, Takanori, et al.
Publicado: (2018)

Plasma protein binding prediction focusing on residue-level features and circularity of cyclic peptides by deep learning
por: Li, Jianan, et al.
Publicado: (2021)

Lipid Composition Is Critical for Accurate Membrane Permeability Prediction of Cyclic Peptides by Molecular Dynamics Simulations
por: Sugita, Masatake, et al.
Publicado: (2022)

Computational prediction of plasma protein binding of cyclic peptides from small molecule experimental data using sparse modeling techniques
por: Tajimi, Takashi, et al.
Publicado: (2018)

Improved Large-Scale Homology Search by Two-Step Seed Search Using Multiple Reduced Amino Acid Alphabets
por: Takabatake, Kazuki, et al.
Publicado: (2021)

CycPeptMPDB: A Comprehensive Database of Membrane Permeability of Cyclic Peptides
por: Li, Jianan, et al.
Publicado: (2023)

Specificity of broad protein interaction surfaces for proteins with multiple binding partners
por: Uchikoga, Nobuyuki, et al.
Publicado: (2016)

Analysis of the uncharted, druglike property space by self-organizing maps
por: Takács, Gergely, et al.
Publicado: (2021)

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

NRLMFβ: Beta-distribution-rescored neighborhood regularized logistic matrix factorization for improving the performance of drug–target interaction prediction
por: Ban, Tomohiro, et al.
Publicado: (2019)

Multidomain protein structure prediction using information about residues interacting on multimeric protein interfaces
por: Matsuno, Shumpei, et al.
Publicado: (2020)

Protein-protein docking on hardware accelerators: comparison of GPU and MIC architectures
por: Shimoda, Takehiro, et al.
Publicado: (2015)

Description of Druglike Properties of Safranal and Its Chemistry behind Low Oral Exposure
por: Dogra, Ashish, et al.
Publicado: (2020)

Bioactive Coumarins and Xanthones From Calophyllum Genus and Analysis of Their Druglikeness and Toxicological Properties
por: Gómez-Verjan, J.C., et al.
Publicado: (2017)

Protein-protein Interaction Network Prediction by Using Rigid-Body Docking Tools: Application to Bacterial Chemotaxis
por: Matsuzaki, Yuri, et al.
Publicado: (2014)

MEGADOCK 4.0: an ultra–high-performance protein–protein docking software for heterogeneous supercomputers
por: Ohue, Masahito, et al.
Publicado: (2014)

Uniting Cheminformatics and Chemical Theory To Predict the Intrinsic Aqueous Solubility of Crystalline Druglike Molecules
por: McDonagh, James L., et al.
Publicado: (2014)

Iterative Conversion of Cyclin Binding Groove Peptides into Druglike CDK Inhibitors with Antitumor Activity
por: Premnath, Padmavathy Nandha, et al.
Publicado: (2014)

An In Silico Approach towards the Prediction of Druglikeness Properties of Inhibitors of Plasminogen Activator Inhibitor1
por: Subramanian, Umadevi, et al.
Publicado: (2014)

Discovery of Potent and Selective Tricyclic Inhibitors of Bruton’s Tyrosine Kinase with Improved Druglike Properties
por: Wang, Xiaojing, et al.
Publicado: (2017)

Evaluating Translational Efficiency of Noncanonical Amino Acids to Inform the Design of Druglike Peptide Libraries
por: Chan, Alix I, et al.
Publicado: (2023)

Mapping Ligand Interactions of Bromodomains BRD4 and ATAD2 with FragLites and PepLites—Halogenated Probes of Druglike and Peptide-like Molecular Interactions
por: Davison, Gemma, et al.
Publicado: (2022)

Highly precise protein-protein interaction prediction based on consensus between template-based and de novo docking methods
por: Ohue, Masahito, et al.
Publicado: (2013)

Re-Docking Scheme for Generating Near-Native Protein Complexes by Assembling Residue Interaction Fingerprints
por: Uchikoga, Nobuyuki, et al.
Publicado: (2013)

MEGADOCK: An All-to-All Protein-Protein Interaction Prediction System Using Tertiary Structure Data
por: Ohue, Masahito, et al.
Publicado: (2014)

Synthesis of Dihydrouracils Spiro-Fused to Pyrrolidines: Druglike Molecules Based on the 2-Arylethyl Amine Scaffold
por: Blanco-Ania, Daniel, et al.
Publicado: (2010)

The Allosteric Site on SHP2’s Protein Tyrosine Phosphatase Domain is Targetable with Druglike Small Molecules
por: Marsh-Armstrong, Brennan, et al.
Publicado: (2018)

Structure-Guide Design and Optimization of Potential Druglikeness Inhibitors for TGFβRI with the Pyrrolopyrimidine Scaffold
por: Meng, Dan, et al.
Publicado: (2022)

miDruglikeness: Subdivisional Drug-Likeness Prediction Models Using Active Ensemble Learning Strategies
por: Cai, Chenjing, et al.
Publicado: (2022)

Hybrid Approach to Identifying Druglikeness Leading Compounds against COVID-19 3CL Protease
por: Aqeel, Imra, et al.
Publicado: (2022)

Novel, Potent, and Druglike Tetrahydroquinazoline Inhibitor That Is Highly Selective for Human Topoisomerase II α over β
por: Ortega, Jose Antonio, et al.
Publicado: (2020)

Quantitative Estimate Index for Early-Stage Screening of Compounds Targeting Protein-Protein Interactions
por: Kosugi, Takatsugu, et al.
Publicado: (2021)

Identifying Selectivity Filters in Protein Biosensor for Ligand Screening
por: Sahil, Mohammad, et al.
Publicado: (2023)

Combining docking with pharmacophore filtering for improved virtual screening
por: Peach, Megan L, et al.
Publicado: (2009)

Solving Generalized Polyomino Puzzles Using the Ising Model
por: Takabatake, Kazuki, et al.
Publicado: (2022)

Prediction of aqueous intrinsic solubility of druglike molecules using Random Forest regression trained with Wiki-pS0 database
por: Avdeef, Alex
Publicado: (2020)

MEGADOCK 3.0: a high-performance protein-protein interaction prediction software using hybrid parallel computing for petascale supercomputing environments
por: Matsuzaki, Yuri, et al.
Publicado: (2013)

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

Cannot write session to /tmp/vufind_sessions/sess_g04bs26uo7n1ii5ncnrpanmtlq