Published in Int J Mol Sci on October 08, 2010
Lead discovery, chemistry optimization, and biological evaluation studies of novel biamide derivatives as CB2 receptor inverse agonists and osteoclast inhibitors. J Med Chem (2012) 0.89
Molecular fingerprint-based artificial neural networks QSAR for ligand biological activity predictions. Mol Pharm (2012) 0.84
Novel triaryl sulfonamide derivatives as selective cannabinoid receptor 2 inverse agonists and osteoclast inhibitors: discovery, optimization, and biological evaluation. J Med Chem (2013) 0.82
3D-QSAR and docking studies of flavonoids as potent Escherichia coli inhibitors. Sci Rep (2016) 0.79
Reviewing ligand-based rational drug design: the search for an ATP synthase inhibitor. Int J Mol Sci (2011) 0.78
At the bench: the key role of PK-PD modelling in enabling the early discovery of biologic therapies. Br J Clin Pharmacol (2014) 0.76
Smiles2Monomers: a link between chemical and biological structures for polymers. J Cheminform (2015) 0.75
Ligand biological activity predictions using fingerprint-based artificial neural networks (FANN-QSAR). Methods Mol Biol (2015) 0.75
2D-QSAR and 3D-QSAR Analyses for EGFR Inhibitors. Biomed Res Int (2017) 0.75
Anti-Mycobacterial Evaluation of 7-Chloro-4-Aminoquinolines and Hologram Quantitative Structure-Activity Relationship (HQSAR) Modeling of Amino-Imino Tautomers. Pharmaceuticals (Basel) (2017) 0.75
Quantum mechanics implementation in drug-design workflows: does it really help? Drug Des Devel Ther (2017) 0.75
QSAR modeling and in silico design of small-molecule inhibitors targeting the interaction between E3 ligase VHL and HIF-1[Formula: see text]. Mol Divers (2017) 0.75
Comparative molecular field analysis (CoMFA). 1. Effect of shape on binding of steroids to carrier proteins. J Am Chem Soc (1988) 6.41
Molecular similarity indices in a comparative analysis (CoMSIA) of drug molecules to correlate and predict their biological activity. J Med Chem (1994) 3.60
Predictive QSAR modeling workflow, model applicability domains, and virtual screening. Curr Pharm Des (2007) 2.41
Computational methods in developing quantitative structure-activity relationships (QSAR): a review. Comb Chem High Throughput Screen (2006) 1.86
A MATHEMATICAL CONTRIBUTION TO STRUCTURE-ACTIVITY STUDIES. J Med Chem (1964) 1.62
Data mining a small molecule drug screening representative subset from NIH PubChem. J Chem Inf Model (2008) 1.36
GRid-INdependent descriptors (GRIND): a novel class of alignment-independent three-dimensional molecular descriptors. J Med Chem (2000) 1.31
Comparative molecular moment analysis (CoMMA): 3D-QSAR without molecular superposition. J Med Chem (1996) 1.28
Topomer CoMFA: a design methodology for rapid lead optimization. J Med Chem (2003) 1.05
5D-QSAR: the key for simulating induced fit? J Med Chem (2002) 1.04
Quantitative structure-activity relationship methods: perspectives on drug discovery and toxicology. Environ Toxicol Chem (2003) 1.03
Self-organizing molecular field analysis: a tool for structure-activity studies. J Med Chem (1999) 0.98
Construction of 4D-QSAR models for use in the design of novel p38-MAPK inhibitors. J Comput Aided Mol Des (2005) 0.97
Combining protein modeling and 6D-QSAR. Simulating the binding of structurally diverse ligands to the estrogen receptor. J Med Chem (2005) 0.96
hERG classification model based on a combination of support vector machine method and GRIND descriptors. Mol Pharm (2008) 0.95
MS-WHIM, new 3D theoretical descriptors derived from molecular surface properties: a comparative 3D QSAR study in a series of steroids. J Comput Aided Mol Des (1997) 0.94
Comparative QSAR in toxicology: examples from teratology and cancer chemotherapy of aniline mustards. Crit Rev Toxicol (1995) 0.93
3D-QSAR studies of arylpyrazole antagonists of cannabinoid receptor subtypes CB1 and CB2. A combined NMR and CoMFA approach. J Med Chem (2006) 0.93
Quantitative structure-activity relationships and ecological risk assessment: an overview of predictive aquatic toxicology research. Toxicol Lett (1995) 0.92
Structural and chemical basis for enhanced affinity and potency for a large series of estrogen receptor ligands: 2D and 3D QSAR studies. J Mol Graph Model (2007) 0.91
Developing an antituberculosis compounds database and data mining in the search of a motif responsible for the activity of a diverse class of antituberculosis agents. J Chem Inf Model (2006) 0.90
Methods for applying the quantitative structure-activity relationship paradigm. Methods Mol Biol (2004) 0.89
Fragment-based quantitative structure-activity relationship (FB-QSAR) for fragment-based drug design. J Comput Chem (2009) 0.89
Fragment-based QSAR: perspectives in drug design. Mol Divers (2009) 0.89
Virtual screening for R-groups, including predicted pIC50 contributions, within large structural databases, using Topomer CoMFA. J Chem Inf Model (2008) 0.89
A strategy for the incorporation of water molecules present in a ligand binding site into a three-dimensional quantitative structure--activity relationship analysis. J Med Chem (1997) 0.87
Computational chemistry approaches to drug discovery in signal transduction. Biotechnol J (2008) 0.83
A comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA) of anthranilamide derivatives that are multidrug resistance modulators. J Med Chem (2006) 0.82
Use of 3D QSAR models for database screening: a feasibility study. J Chem Inf Model (2008) 0.81
Top-priority fragment QSAR approach in predicting pesticide aquatic toxicity. Chem Res Toxicol (2006) 0.81
Molecular docking and 3D-QSAR studies of HIV-1 protease inhibitors. J Mol Model (2010) 0.80
Two- and three-dimensional quantitative structure-activity relationships for a series of purine nucleoside phosphorylase inhibitors. Bioorg Med Chem (2005) 0.80
Hologram quantitative structure-activity relationships for a series of farnesoid X receptor activators. Bioorg Med Chem Lett (2005) 0.80
Fragment-based and classical quantitative structure-activity relationships for a series of hydrazides as antituberculosis agents. Mol Divers (2008) 0.79
3D-QSAR studies on chromone derivatives as HIV-1 protease inhibitors: application of molecular field analysis. Arch Pharm (Weinheim) (2008) 0.79
Virtual screening for aryl hydrocarbon receptor binding prediction. J Med Chem (2006) 0.79
Beta-triketone inhibitors of plant p-hydroxyphenylpyruvate dioxygenase: modeling and comparative molecular field analysis of their interactions. J Agric Food Chem (2009) 0.77
3D QSAR studies on 3,4-dihydroquinazolines as T-type calcium channel blocker by comparative molecular similarity indices analysis (CoMSIA). Bioorg Med Chem Lett (2009) 0.77
2D Quantitative structure-activity relationship studies on a series of cholesteryl ester transfer protein inhibitors. Bioorg Med Chem (2007) 0.76
Beta-caryophyllene is a dietary cannabinoid. Proc Natl Acad Sci U S A (2008) 1.97
Alkylamides from Echinacea are a new class of cannabinomimetics. Cannabinoid type 2 receptor-dependent and -independent immunomodulatory effects. J Biol Chem (2006) 1.54
GPCR structure-based virtual screening approach for CB2 antagonist search. J Chem Inf Model (2007) 1.28
TargetHunter: an in silico target identification tool for predicting therapeutic potential of small organic molecules based on chemogenomic database. AAPS J (2013) 1.11
Nanoassembly of surfactants with interfacial drug-interactive motifs as tailor-designed drug carriers. Mol Pharm (2012) 0.96
GPU accelerated chemical similarity calculation for compound library comparison. J Chem Inf Model (2011) 0.95
A transmembrane helix-bundle from G-protein coupled receptor CB2: biosynthesis, purification, and NMR characterization. Biopolymers (2006) 0.93
Mutagenesis and computer modeling studies of a GPCR conserved residue W5.43(194) in ligand recognition and signal transduction for CB2 receptor. Int Immunopharmacol (2011) 0.93
Construction of a bicyclic beta-benzyloxy and beta-hydroxy amide library through a multicomponent cyclization reaction. J Comb Chem (2010) 0.93
3D-QSAR studies of arylpyrazole antagonists of cannabinoid receptor subtypes CB1 and CB2. A combined NMR and CoMFA approach. J Med Chem (2006) 0.93
Genetic algorithm-optimized QSPR models for bioavailability, protein binding, and urinary excretion. J Chem Inf Model (2006) 0.92
New cross-bridged cyclam derivative CB-TE1K1P, an improved bifunctional chelator for copper radionuclides. Chem Commun (Camb) (2014) 0.91
Latest advances in novel cannabinoid CB(2) ligands for drug abuse and their therapeutic potential. Future Med Chem (2012) 0.90
Lead discovery, chemistry optimization, and biological evaluation studies of novel biamide derivatives as CB2 receptor inverse agonists and osteoclast inhibitors. J Med Chem (2012) 0.89
Modeling, molecular dynamics simulation, and mutation validation for structure of cannabinoid receptor 2 based on known crystal structures of GPCRs. J Chem Inf Model (2014) 0.88
Identification and characterization of human apurinic/apyrimidinic endonuclease-1 inhibitors. Biochemistry (2012) 0.88
64Cu-labeled somatostatin analogues conjugated with cross-bridged phosphonate-based chelators via strain-promoted click chemistry for PET imaging: in silico through in vivo studies. J Med Chem (2014) 0.84
Structural insight into tetrameric hTRPV1 from homology modeling, molecular docking, molecular dynamics simulation, virtual screening, and bioassay validations. J Chem Inf Model (2015) 0.84
Compound acquisition and prioritization algorithm for constructing structurally diverse compound libraries. ACS Comb Sci (2011) 0.84
Fast approaches for molecular polarizability calculations. J Phys Chem A (2007) 0.84
Diverging DOS strategy using an allene-containing tryptophan scaffold and a library design that maximizes biologically relevant chemical space while minimizing the number of compounds. ACS Comb Sci (2011) 0.84
Molecular fingerprint-based artificial neural networks QSAR for ligand biological activity predictions. Mol Pharm (2012) 0.84
AlzPlatform: an Alzheimer's disease domain-specific chemogenomics knowledgebase for polypharmacology and target identification research. J Chem Inf Model (2014) 0.82
Novel triaryl sulfonamide derivatives as selective cannabinoid receptor 2 inverse agonists and osteoclast inhibitors: discovery, optimization, and biological evaluation. J Med Chem (2013) 0.82
Mistic and TarCF as fusion protein partners for functional expression of the cannabinoid receptor 2 in Escherichia coli. Protein Expr Purif (2012) 0.82
Computational target fishing: what should chemogenomics researchers expect for the future of in silico drug design and discovery? Future Med Chem (2014) 0.81
Ligand Classifier of Adaptively Boosting Ensemble Decision Stumps (LiCABEDS) and its application on modeling ligand functionality for 5HT-subtype GPCR families. J Chem Inf Model (2011) 0.80
Biosynthesis, purification, and characterization of a cannabinoid receptor 2 fragment (CB2(271-326)). Protein Expr Purif (2008) 0.79
LiCABEDS II. Modeling of ligand selectivity for G-protein-coupled cannabinoid receptors. J Chem Inf Model (2013) 0.78
Allosteric Binding Site and Activation Mechanism of Class C G-Protein Coupled Receptors: Metabotropic Glutamate Receptor Family. AAPS J (2015) 0.78
Lifespan extension by n-butanol extract from seed of Platycladus orientalis in Caenorhabditis elegans. J Ethnopharmacol (2013) 0.77
Comparative normal/failing rat myocardium cell membrane chromatographic analysis system for screening specific components that counteract doxorubicin-induced heart failure from Acontium carmichaeli. Anal Chem (2014) 0.77
Residue preference mapping of ligand fragments in the Protein Data Bank. J Chem Inf Model (2011) 0.76
Advances in recent patent and clinical trial drug development for Alzheimer's disease. Pharm Pat Anal (2014) 0.76
Synthesis and in silico screening of a library of β-carboline-containing compounds. Beilstein J Org Chem (2012) 0.76
Preferred conformations of endogenous cannabinoid ligand anandamide. Life Sci (2005) 0.76
Lipophilicity screening of novel drug-like compounds and comparison to clog P. J Chromatogr A (2012) 0.75
Ligand biological activity predictions using fingerprint-based artificial neural networks (FANN-QSAR). Methods Mol Biol (2015) 0.75
Computational Advances for the Development of Allosteric Modulators and Bitopic Ligands in G Protein-Coupled Receptors. AAPS J (2015) 0.75
Construction of a spirooxindole amide library through nitrile hydrozirconation-acylation-cyclization cascade. ACS Comb Sci (2013) 0.75
Recent advances in antimultiple myeloma drug development. Pharm Pat Anal (2014) 0.75
NMR characterization of paclitaxel/poly (styrene-isobutylene-styrene) formulations. Int J Pharm (2005) 0.75