Published in J Am Chem Soc on August 01, 1988
Revealing noncovalent interactions. J Am Chem Soc (2010) 3.24
IsoStar: a library of information about nonbonded interactions. J Comput Aided Mol Des (1997) 2.97
PHASE: a new engine for pharmacophore perception, 3D QSAR model development, and 3D database screening: 1. Methodology and preliminary results. J Comput Aided Mol Des (2006) 2.53
QSAR modeling: where have you been? Where are you going to? J Med Chem (2014) 2.08
In silico pharmacology for drug discovery: methods for virtual ligand screening and profiling. Br J Pharmacol (2007) 1.77
Predictive QSAR modeling based on diversity sampling of experimental datasets for the training and test set selection. J Comput Aided Mol Des (2002) 1.77
An automated PLS search for biologically relevant QSAR descriptors. J Comput Aided Mol Des (2005) 1.66
Computational methods in drug discovery. Pharmacol Rev (2013) 1.51
GALAHAD: 1. pharmacophore identification by hypermolecular alignment of ligands in 3D. J Comput Aided Mol Des (2006) 1.36
Hierarchical QSAR technology based on the Simplex representation of molecular structure. J Comput Aided Mol Des (2008) 1.34
Exploring distal regions of the A3 adenosine receptor binding site: sterically constrained N6-(2-phenylethyl)adenosine derivatives as potent ligands. Bioorg Med Chem (2004) 1.34
Computational prediction of metabolism: sites, products, SAR, P450 enzyme dynamics, and mechanisms. J Chem Inf Model (2012) 1.29
Anthrax lethal factor protease inhibitors: synthesis, SAR, and structure-based 3D QSAR studies. J Med Chem (2006) 1.27
Structural variation governs substrate specificity for organic anion transporter (OAT) homologs. Potential remote sensing by OAT family members. J Biol Chem (2007) 1.22
1,5-diaryl-3-oxo-1,4-pentadienes: a case for antineoplastics with multiple targets. Curr Med Chem (2009) 1.19
The importance of discerning shape in molecular pharmacology. Trends Pharmacol Sci (2009) 1.17
Identification of Metabotropic Glutamate Receptor Subtype 5 Potentiators Using Virtual High-Throughput Screening. ACS Chem Neurosci (2010) 1.16
Ligand and structure-based models for the prediction of ligand-receptor affinities and virtual screenings: Development and application to the beta(2)-adrenergic receptor. J Comput Chem (2010) 1.13
Structure-activity relationships for a new family of sulfonylurea herbicides. J Comput Aided Mol Des (2005) 1.13
4D-QSAR analysis of a set of propofol analogues: mapping binding sites for an anesthetic phenol on the GABA(A) receptor. J Med Chem (2002) 1.11
Statistical variation in progressive scrambling. J Comput Aided Mol Des (2005) 1.09
QSAR: dead or alive? J Comput Aided Mol Des (2008) 1.07
Can we separate active from inactive conformations? J Comput Aided Mol Des (2002) 1.06
Development of quantitative structure-binding affinity relationship models based on novel geometrical chemical descriptors of the protein-ligand interfaces. J Med Chem (2006) 1.05
Optimal assignment methods for ligand-based virtual screening. J Cheminform (2009) 1.03
Structure-activity relationships for hydroxylated polychlorinated biphenyls as inhibitors of the sulfation of dehydroepiandrosterone catalyzed by human hydroxysteroid sulfotransferase SULT2A1. Chem Res Toxicol (2011) 1.02
A structure-activity relationship study of catechol-O-methyltransferase inhibitors combining molecular docking and 3D QSAR methods. J Comput Aided Mol Des (2003) 1.02
qPIPSA: relating enzymatic kinetic parameters and interaction fields. BMC Bioinformatics (2007) 1.01
Challenges predicting ligand-receptor interactions of promiscuous proteins: the nuclear receptor PXR. PLoS Comput Biol (2009) 1.01
Shape signatures: new descriptors for predicting cardiotoxicity in silico. Chem Res Toxicol (2008) 1.01
3D-QSAR illusions. J Comput Aided Mol Des (2005) 1.00
Discovering new classes of Brugia malayi asparaginyl-tRNA synthetase inhibitors and relating specificity to conformational change. J Comput Aided Mol Des (2006) 1.00
Hydrophobicity--shake flasks, protein folding and drug discovery. Curr Top Med Chem (2010) 1.00
Quantitative structure-activity relationships of antimicrobial fatty acids and derivatives against Staphylococcus aureus. J Zhejiang Univ Sci B (2012) 0.98
Molecular docking and 3D-QSAR studies on triazolinone and pyridazinone, non-nucleoside inhibitor of HIV-1 reverse transcriptase. J Mol Model (2009) 0.98
Three-dimensional quantitative structure-activity relationship studies on UGT1A9-mediated 3-O-glucuronidation of natural flavonols using a pharmacophore-based comparative molecular field analysis model. J Pharmacol Exp Ther (2010) 0.97
Molecular modeling of the intestinal bile acid carrier: a comparative molecular field analysis study. J Comput Aided Mol Des (1997) 0.97
Recent advances in ligand-based drug design: relevance and utility of the conformationally sampled pharmacophore approach. Curr Comput Aided Drug Des (2011) 0.97
Recent advances in fragment-based QSAR and multi-dimensional QSAR methods. Int J Mol Sci (2010) 0.96
Pushing the boundaries of 3D-QSAR. J Comput Aided Mol Des (2007) 0.96
Redefining Cheminformatics with Intuitive Collaborative Mobile Apps. Mol Inform (2012) 0.96
Efficacy of different protein descriptors in predicting protein functional families. BMC Bioinformatics (2007) 0.95
Alignment of flexible molecules at their receptor site using 3D descriptors and Hi-PCA. J Comput Aided Mol Des (1997) 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
Design, synthesis and evaluation of analogs of initiation factor 4E (eIF4E) cap-binding antagonist Bn7-GMP. Eur J Med Chem (2009) 0.94
4-Pyridylanilinothiazoles that selectively target von Hippel-Lindau deficient renal cell carcinoma cells by inducing autophagic cell death. J Med Chem (2010) 0.94
In silico QSAR studies of anilinoquinolines as EGFR inhibitors. J Mol Model (2009) 0.93
Alpha shapes applied to molecular shape characterization exhibit novel properties compared to established shape descriptors. J Chem Inf Model (2009) 0.93
Physical binding pocket induction for affinity prediction. J Med Chem (2009) 0.92
Comparative molecular field analysis and molecular modeling studies of 20-(S)-camptothecin analogs as inhibitors of DNA topoisomerase I and anticancer/antitumor agents. J Comput Aided Mol Des (1997) 0.91
Computer-aided drug design: the next 20 years. J Comput Aided Mol Des (2007) 0.90
Quantitative structure-activity relationship studies on nitrofuranyl anti-tubercular agents. Bioorg Med Chem (2008) 0.90
Development of multiple QSAR models for consensus predictions and unified mechanistic interpretations of the free-radical scavenging activities of chromone derivatives. J Mol Model (2011) 0.89
QSAR analyses on avian influenza virus neuraminidase inhibitors using CoMFA, CoMSIA, and HQSAR. J Comput Aided Mol Des (2006) 0.89
Insights on cytochrome p450 enzymes and inhibitors obtained through QSAR studies. Molecules (2012) 0.89
Use of electron-electron repulsion energy as a molecular descriptor in QSAR and QSPR studies. J Comput Aided Mol Des (2000) 0.88
3D-QSAR and docking studies on 4-anilinoquinazoline and 4-anilinoquinoline epidermal growth factor receptor (EGFR) tyrosine kinase inhibitors. J Comput Aided Mol Des (2003) 0.88
Development of biologically active compounds by combining 3D QSAR and structure-based design methods. J Comput Aided Mol Des (2002) 0.87
An integrated in silico approach to design specific inhibitors targeting human poly(a)-specific ribonuclease. PLoS One (2012) 0.87
New potent and selective cytochrome P450 2B6 (CYP2B6) inhibitors based on three-dimensional quantitative structure-activity relationship (3D-QSAR) analysis. Br J Pharmacol (2007) 0.87
A Combined Pharmacophore Modeling, 3D QSAR and Virtual Screening Studies on Imidazopyridines as B-Raf Inhibitors. Int J Mol Sci (2015) 0.87
Discovery and binding studies on a series of novel Pin1 ligands. Chem Biol Drug Des (2009) 0.87
A molecular-field-based similarity study of non-nucleoside HIV-1 reverse transcriptase inhibitors. J Comput Aided Mol Des (1999) 0.87
Development of dual inhibitors against Alzheimer's disease using fragment-based QSAR and molecular docking. Biomed Res Int (2014) 0.87
Towards discovering dual functional inhibitors against both wild type and K103N mutant HIV-1 reverse transcriptases: molecular docking and QSAR studies on 4,1-benzoxazepinone analogues. J Comput Aided Mol Des (2006) 0.86
Application of artificial neural networks and DFT-based parameters for prediction of reaction kinetics of ethylbenzene dehydrogenase. J Comput Aided Mol Des (2006) 0.86
Ligand binding to domain-3 of human serum albumin: a chemometric analysis. J Comput Aided Mol Des (2003) 0.86
3D-QSAR methods on the basis of ligand-receptor complexes. Application of COMBINE and GRID/GOLPE methodologies to a series of CYP1A2 ligands. J Comput Aided Mol Des (2000) 0.86
QMOD: physically meaningful QSAR. J Comput Aided Mol Des (2010) 0.86
A ligand's-eye view of protein binding. J Comput Aided Mol Des (2008) 0.86
The discovery of indicator variables for QSAR using inductive logic programming. J Comput Aided Mol Des (1997) 0.86
Quantitative structure-activity relationship studies of a series of sulfa drugs as inhibitors of Pneumocystis carinii dihydropteroate synthetase. Antimicrob Agents Chemother (1998) 0.86
QSAR models of cytochrome P450 enzyme 1A2 inhibitors using CoMFA, CoMSIA and HQSAR. SAR QSAR Environ Res (2011) 0.85
Comparative residue interaction analysis (CoRIA): a 3D-QSAR approach to explore the binding contributions of active site residues with ligands. J Comput Aided Mol Des (2006) 0.85
Drug design for ever, from hype to hope. J Comput Aided Mol Des (2012) 0.85
Representation of molecular structure using quantum topology with inductive logic programming in structure-activity relationships. J Comput Aided Mol Des (2006) 0.85
DPRESS: Localizing estimates of predictive uncertainty. J Cheminform (2009) 0.85
Comparative Molecular Field Analysis (CoMFA) and Comparative Molecular Similarity Indices Analysis (CoMSIA) studies on α(1A)-adrenergic receptor antagonists based on pharmacophore molecular alignment. Int J Mol Sci (2011) 0.85
EVA: a new theoretically based molecular descriptor for use in QSAR/QSPR analysis. J Comput Aided Mol Des (1997) 0.85
An extensive ecdysteroid CoMFA. J Comput Aided Mol Des (1999) 0.85
Three-dimensional quantitative structure-activity relationship (3D QSAR) and pharmacophore elucidation of tetrahydropyran derivatives as serotonin and norepinephrine transporter inhibitors. J Comput Aided Mol Des (2007) 0.84
Structural factors that determine the ability of adenosine and related compounds to activate the cardiac ryanodine receptor. Br J Pharmacol (2000) 0.84
Molecular fingerprint-based artificial neural networks QSAR for ligand biological activity predictions. Mol Pharm (2012) 0.84
Comprehensive data-driven analysis of the impact of chemoinformatic structure on the genome-wide biological response profiles of cancer cells to 1159 drugs. BMC Bioinformatics (2012) 0.84
Ligand and structure-based methodologies for the prediction of the activity of G protein-coupled receptor ligands. J Comput Aided Mol Des (2008) 0.84
CoMFA and docking study of novel estrogen receptor subtype selective ligands. J Comput Aided Mol Des (2003) 0.84
CoMFA analyses of C-2 position salvinorin A analogs at the kappa-opioid receptor provides insights into epimer selectivity. J Mol Graph Model (2010) 0.84
Molecular docking and 3D-QSAR study on 4-(1H-indazol-4-yl) phenylamino and aminopyrazolopyridine urea derivatives as kinase insert domain receptor (KDR) inhibitors. J Mol Model (2011) 0.83
BRUTUS: optimization of a grid-based similarity function for rigid-body molecular superposition. II. Description and characterization. J Comput Aided Mol Des (2006) 0.83
Receptor-based 3D QSAR analysis of estrogen receptor ligands--merging the accuracy of receptor-based alignments with the computational efficiency of ligand-based methods. J Comput Aided Mol Des (2000) 0.83
3D-QSAR studies of Dipeptidyl peptidase IV inhibitors using a docking based alignment. J Mol Model (2007) 0.83
Exploring conformational search protocols for ligand-based virtual screening and 3-D QSAR modeling. J Comput Aided Mol Des (2014) 0.83
Synthesis of potent dishevelled PDZ domain inhibitors guided by virtual screening and NMR studies. Chem Biol Drug Des (2012) 0.83
How to deal with low-resolution target structures: using SAR, ensemble docking, hydropathic analysis, and 3D-QSAR to definitively map the αβ-tubulin colchicine site. J Med Chem (2013) 0.83
An automated method for predicting the positions of hydrogen-bonding atoms in binding sites. J Comput Aided Mol Des (1997) 0.82
Classification of drug molecules considering their IC50 values using mixed-integer linear programming based hyper-boxes method. BMC Bioinformatics (2008) 0.82
Development of a unique 3D interaction model of endogenous and synthetic peripheral benzodiazepine receptor ligands. J Comput Aided Mol Des (2000) 0.82
CoMFA and CoMSIA analysis of 2,4-thiazolidinediones derivatives as aldose reductase inhibitors. J Mol Model (2009) 0.82
Hierarchic system of QSAR models (1D-4D) on the base of simplex representation of molecular structure. J Mol Model (2005) 0.82
Percutaneous removal of kidney stones: review of 1,000 cases. J Urol (1985) 2.04
Neighborhood behavior: a useful concept for validation of "molecular diversity" descriptors. J Med Chem (1996) 1.85
Ureteroscopy: current practice and long-term complications. J Urol (1997) 1.56
Impact of endourology on diagnosis and management of upper urinary tract urothelial cancer. J Urol (1989) 1.55
A prospective randomized comparison of epidural infusion of fentanyl and intravenous administration of morphine by patient-controlled analgesia after radical retropubic prostatectomy. Mayo Clin Proc (1992) 1.40
Retroperitoneal approach for aortic surgery: is it worth it? Cardiovasc Surg (2001) 1.39
Transurethral microwave thermotherapy for prostatism: early Mayo Foundation experience. Mayo Clin Proc (1992) 1.39
Percutaneous antegrade endopyelotomy: review of 50 consecutive cases. J Urol (1995) 1.27
Benefit of adjuvant radiation therapy for localized prostate cancer with a positive surgical margin. J Urol (2000) 1.17
Recent advances in comparative molecular field analysis (CoMFA). Prog Clin Biol Res (1989) 1.17
Measurement of correlation of partition coefficients of polar amino acids. Mol Pharmacol (1981) 1.11
Substructural analysis. A novel approach to the problem of drug design. J Med Chem (1974) 1.10
Extracorporeal shock-wave lithotripsy and methyl tert-butyl ether for partially calcified gallstones. Gastroenterology (1989) 1.08
Indwelling ureteral stents: percutaneous management of complications. Radiology (1986) 1.06
A case of pediatric ureteroscopic lasertripsy. J Urol (1988) 1.05
Three-dimensional structure-activity relationships. Trends Pharmacol Sci (1988) 0.98
Long-term follow-up of endoscopically treated upper urinary tract transitional cell carcinoma. Urology (1996) 0.97
Colon perforation following percutaneous nephrostomy and renal calculus removal. Radiology (1985) 0.97
Extended resection for locally advanced primary adenocarcinoma of the rectum. Dis Colon Rectum (1989) 0.95
Percutaneous removal of kidney stones. Preliminary report. Mayo Clin Proc (1982) 0.92
Percutaneous lithotripsy. J Urol (1983) 0.91
Testicular adnexal fibrous pseudotumors. Urology (1984) 0.90
Ureteroscopy. J Urol (1988) 0.90
Prediction of stone composition from plain radiographs: a prospective study. J Endourol (1999) 0.90
The etiology and treatment of delayed bleeding following percutaneous lithotripsy. J Urol (1985) 0.90
Neodymium:YAG laser treatment of cystitis glandularis. J Urol (1988) 0.89
Strategies for ureteral catheterization after antireflux surgery by the Cohen technique of transverse advancement. J Urol (1991) 0.88
Visualizing substructural fingerprints. J Mol Graph Model (2000) 0.87
Primary realignment of posterior urethral injuries. J Urol (1983) 0.85
Percutaneous removal of small ureteral calculi. AJR Am J Roentgenol (1985) 0.84
Pelvic lymphadenectomy and radical cystectomy for transitional cell carcinoma of the bladder with pelvic nodal disease. Br J Urol (1985) 0.84
The Jonas prosthesis--technical considerations and results. J Urol (1983) 0.83
Ureteroscopic visualization of a cavernous hemangioma of the renal pelvis. J Urol (1990) 0.82
Bioisosterism as a molecular diversity descriptor: steric fields of single "topomeric" conformers. J Med Chem (1996) 0.81
Value of an endovascular suite in the operating room. Ann Vasc Surg (1998) 0.81
Long-term followup in patients with cystine urinary calculi treated by percutaneous ultrasonic lithotripsy. J Urol (1988) 0.81
Percutaneous nephrostomy for stone removal. Radiology (1984) 0.79
Successful repair of an unusual hernia associated with traumatic pubic diastasis. Mayo Clin Proc (1988) 0.79
Endoscopic evaluation and treatment of patients with idiopathic gross hematuria. J Urol (1984) 0.79
Mobile atheroma of the aortic arch and the risk of carotid artery disease. Am J Surg (1999) 0.79
AAA in KAT/DYKAT processes: first- and second-generation asymmetric syntheses of (+)- and (-)-cyclophellitol. Chemistry (2001) 0.78
Ureteroscopy in children. J Urol (1990) 0.78
Perceptions of problems in people hospitalized for bipolar disorder: implications for patient education. Issues Ment Health Nurs (2000) 0.77
Toward general methods of targeted library design: topomer shape similarity searching with diverse structures as queries. J Med Chem (2000) 0.77
Transurethral microwave thermotherapy v sham treatment: double-blind randomized study. J Endourol (1996) 0.77
Application of quantitative structure-activity relationships in the development of the antiallergic pyranenamines. J Med Chem (1979) 0.76
Suggested treatment protocol for improving patency of femoral-infrapopliteal cryopreserved saphenous vein allografts. J Vasc Surg (2000) 0.76
Economic considerations for aortic surgery: retroperitoneal approach--is it worth it? Acta Chir Belg (2001) 0.75
Quality vascular surgical care: the importance of innovation and change in an era of dwindling reimbursement. South Med J (2001) 0.75
Computer-aided design of artificial enzymes: cyclic urea mimetics of alpha-chymotrypsin. Enzyme (1986) 0.75
Bilateral pelvic lymphadenectomy and radical retropubic prostatectomy for adenocarcinoma of prostate with regional lymph node involvement. Urology (1982) 0.75
Percutaneous ultrasonic lithotripsy. Radiol Clin North Am (1984) 0.75
Lithiated compounds of biological and oncological interest. Prog Clin Biol Res (1985) 0.75
The Nesbit procedure for Peyronie's disease. J Urol (1983) 0.75
Coping resources of African-American and white patients hospitalized for bipolar disorder. Psychiatr Serv (2000) 0.75
Combined carotid endarterectomy with transluminal angioplasty and primary stenting of the supra-aortic vessels. J Cardiovasc Surg (Torino) (2000) 0.75
Pyranenamines: a new series of antiallergic compounds. J Med Chem (1979) 0.75
Substructural analysis in drug design. Experientia Suppl (1976) 0.75
Leiomyosarcoma of urinary bladder. Urology (1983) 0.75
Long-term results with the Jonas malleable penile prosthesis. J Urol (1985) 0.75
Bilateral pelvic lymphadenectomy and radical retropubic prostatectomy for Stage C adenocarcinoma of prostate. Urology (1984) 0.75
Safety of same-day sequential extracorporeal shock wave lithotripsy and dissolution of gallstones by methyl tert-butyl ether in dogs. Mayo Clin Proc (1990) 0.75
Patient satisfaction with two models of group therapy for people hospitalized with bipolar disorder. Appl Nurs Res (1999) 0.75
Homoallylic amines related to zimeldine. A comparative study on neuronal serotonin and norepinephrine reuptake based on conformational analysis. J Med Chem (1988) 0.75
Rapid dilatation of percutaneous nephrostomy tracks. AJR Am J Roentgenol (1984) 0.75
Percutaneous renal calculus removal in an extracorporeal shock wave lithotripsy practice. J Urol (1987) 0.75
Mechanism-based analysis of enzyme inhibitors of amide bond hydrolysis. Prog Clin Biol Res (1989) 0.75
Perioperative complications of pelvic lymphadenectomy and radical retropubic prostatectomy for Stages C and D1 prostate cancer. Urology (1984) 0.75
Primary radiologic realignment of membranous urethral disruptions. Urology (1992) 0.75