Published in J Mol Model on June 05, 2010
VSDK: Virtual screening of small molecules using AutoDock Vina on Windows platform. Bioinformation (2011) 0.79
Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density. Phys Rev B Condens Matter (1988) 93.32
Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings. Adv Drug Deliv Rev (2001) 36.00
The global distribution of clinical episodes of Plasmodium falciparum malaria. Nature (2005) 31.73
Glide: a new approach for rapid, accurate docking and scoring. 1. Method and assessment of docking accuracy. J Med Chem (2004) 15.51
Accurate and simple analytic representation of the electron-gas correlation energy. Phys Rev B Condens Matter (1992) 13.18
Glide: a new approach for rapid, accurate docking and scoring. 2. Enrichment factors in database screening. J Med Chem (2004) 7.96
Structure, dynamics, and catalytic function of dihydrofolate reductase. Annu Rev Biophys Biomol Struct (2004) 3.42
Insights into antifolate resistance from malarial DHFR-TS structures. Nat Struct Biol (2003) 3.20
Antifolate-resistant mutants of Plasmodium falciparum dihydrofolate reductase. Proc Natl Acad Sci U S A (1997) 3.07
ADMET in silico modelling: towards prediction paradise? Nat Rev Drug Discov (2003) 3.00
PS-15: a potent, orally active antimalarial from a new class of folic acid antagonists. Am J Trop Med Hyg (1993) 1.84
Antimalarial drug toxicity: a review. Chemotherapy (2007) 1.47
Targeting DHFR in parasitic protozoa. Drug Discov Today (2005) 1.28
Computer-aided drug discovery and development (CADDD): in silico-chemico-biological approach. Chem Biol Interact (2006) 1.26
Novel triazine JPC-2067-B inhibits Toxoplasma gondii in vitro and in vivo. PLoS Negl Trop Dis (2008) 1.10
Recent advances in computer-aided drug design. Brief Bioinform (2009) 1.08
Interaction of pyrimethamine, cycloguanil, WR99210 and their analogues with Plasmodium falciparum dihydrofolate reductase: structural basis of antifolate resistance. Bioorg Med Chem (2000) 1.07
Pyrimethamine analogs as strong inhibitors of double and quadruple mutants of dihydrofolate reductase in human malaria parasites. Org Biomol Chem (2003) 1.04
Assessing drug-likeness--what are we missing? Drug Discov Today (2008) 1.02
Computational toxicology--a tool for early safety evaluation. Drug Discov Today (2009) 1.01
Inhibitors of multiple mutants of Plasmodium falciparum dihydrofolate reductase and their antimalarial activities. J Med Chem (2004) 0.98
Target guided synthesis of 5-benzyl-2,4-diamonopyrimidines: their antimalarial activities and binding affinities to wild type and mutant dihydrofolate reductases from Plasmodium falciparum. J Med Chem (2004) 0.98
Inhibitors of de novo folate enzymes in Plasmodium falciparum. Drug Discov Today (2006) 0.97
Current topics in computer-aided drug design. J Pharm Sci (2008) 0.92
Rational drug design approach for overcoming drug resistance: application to pyrimethamine resistance in malaria. J Med Chem (1998) 0.90
Evaluation of the TOPKAT system for predicting the carcinogenicity of chemicals. Environ Mol Mutagen (2001) 0.87
Identification of novel parasitic cysteine protease inhibitors by use of virtual screening. 2. The available chemical directory. J Med Chem (2006) 0.87
Exploiting structural analysis, in silico screening, and serendipity to identify novel inhibitors of drug-resistant falciparum malaria. ACS Chem Biol (2009) 0.86
QSAR using evolved neural networks for the inhibition of mutant PfDHFR by pyrimethamine derivatives. Biosystems (2007) 0.86
Accurate prediction of human drug toxicity: a major challenge in drug development. Chem Biol Interact (2004) 0.86
Conflicting requirements of Plasmodium falciparum dihydrofolate reductase mutations conferring resistance to pyrimethamine-WR99210 combination. Antimicrob Agents Chemother (2007) 0.86
Pharmacophoric features of biguanide derivatives: an electronic and structural analysis. J Med Chem (2005) 0.86
Modelling and informatics in the analysis of P. falciparum DHFR enzyme inhibitors. Curr Med Chem (2008) 0.85
Docking and database screening reveal new classes of Plasmodium falciparum dihydrofolate reductase inhibitors. J Med Chem (2003) 0.85
Molecular modeling of wild-type and antifolate resistant mutant Plasmodium falciparum DHFR. Biophys Chem (2002) 0.84
Development of a lead inhibitor for the A16V+S108T mutant of dihydrofolate reductase from the cycloguanil-resistant strain (T9/94) of Plasmodium falciparum. J Med Chem (2000) 0.83
Towards an understanding of drug resistance in malaria: three-dimensional structure of Plasmodium falciparum dihydrofolate reductase by homology building. Bioorg Med Chem (1999) 0.83
Identification of the optimal third generation antifolate against P. falciparum and P. vivax. Mol Biochem Parasitol (2005) 0.83
Commercial toxicology prediction systems: a regulatory perspective. Toxicol Lett (1998) 0.82
Shape- and chemical feature-based 3D-pharmacophore model generation and virtual screening: identification of potential leads for P. falciparum DHFR enzyme inhibition. Chem Biol Drug Des (2009) 0.80
Interactions between cycloguanil derivatives and wild type and resistance-associated mutant Plasmodium falciparum dihydrofolate reductases. J Comput Aided Mol Des (2009) 0.79
Novel (+)N(<--L)2 species with two lone pairs on nitrogen: systems isoelectronic to carbodicarbenes. Chem Commun (Camb) (2009) 0.77
Particular interaction between pyrimethamine derivatives and quadruple mutant type dihydrofolate reductase of Plasmodium falciparum: CoMFA and quantum chemical calculations studies. J Enzyme Inhib Med Chem (2009) 0.77
Homology modeling of wild type and pyrimethamine/cycloguanil-cross resistant mutant type Plasmodium falciparum dihydrofolate reductase. A model for antimalarial chemotherapy resistance. Biophys Chem (2001) 0.77
3D-QSAR analysis of cycloguanil derivatives as inhibitors of A16V + S108T mutant Plasmodium falciparum dihydrofolate reductase enzyme. J Mol Graph Model (2009) 0.76
Mutagenic studies of folic acid antagonists. Antimicrob Agents Chemother (1977) 0.75
Assessment of safety of the major antimalarial drugs. Expert Opin Drug Saf (2007) 0.75
Molecular electrostatic potentials in the design of dendrimers for the delivery of glitazones. J Nanosci Nanotechnol (2006) 0.75
An in silico 3D pharmacophore model of chalcones useful in the design of novel antimalarial agents. Med Chem (2007) 0.75
N-fused imidazoles as novel anticancer agents that inhibit catalytic activity of topoisomerase IIα and induce apoptosis in G1/S phase. J Med Chem (2011) 1.07
Bonding trends of thiosemicarbazones in mononuclear and dinuclear copper(I) complexes: syntheses, structures, and theoretical aspects. Inorg Chem (2006) 0.98
Solid-state characterization of rifampicin samples and its biopharmaceutic relevance. Eur J Pharm Sci (2004) 0.98
Conformational polymorphism in sulfonylurea drugs: electronic structure analysis. J Phys Chem B (2010) 0.97
A study of BF3-promoted ortho lithiation of anilines and DFT calculations on the role of fluorine-lithium interactions. Angew Chem Int Ed Engl (2008) 0.90
Structure-based approaches in the design of GSK-3 selective inhibitors. Curr Protein Pept Sci (2007) 0.87
Modelling and informatics in the analysis of P. falciparum DHFR enzyme inhibitors. Curr Med Chem (2008) 0.85
Carbene generation by cytochromes and electronic structure of heme-iron-porphyrin-carbene complex: a quantum chemical study. Inorg Chem (2013) 0.85
3D-QSAR and molecular docking studies on pyrazolopyrimidine derivatives as glycogen synthase kinase-3beta inhibitors. J Mol Graph Model (2006) 0.84
Dendrimer building toolkit: model building and characterization of various dendrimer architectures. J Comput Chem (2012) 0.84
Minimum requirements of hydrophobic and hydrophilic features in cationic peptide antibiotics (CPAs): pharmacophore generation and validation with cationic steroid antibiotics (CSAs). J Mol Model (2008) 0.81
A common feature-based 3D-pharmacophore model generation and virtual screening: identification of potential PfDHFR inhibitors. J Enzyme Inhib Med Chem (2010) 0.81
Shape- and chemical feature-based 3D-pharmacophore model generation and virtual screening: identification of potential leads for P. falciparum DHFR enzyme inhibition. Chem Biol Drug Des (2009) 0.80
Inclusion complexes of noscapine in beta-cyclodextrin offer better solubility and improved pharmacokinetics. Cancer Chemother Pharmacol (2009) 0.80
Investigation of potential glycogen synthase kinase 3 inhibitors using pharmacophore mapping and virtual screening. Chem Biol Drug Des (2006) 0.79
Site-selective electrophilic cyclization and subsequent ring-opening: a synthetic route to pyrrolo[1,2-a]quinolines and indolizines. J Org Chem (2012) 0.79
Important pharmacophoric features of pan PPAR agonists: common chemical feature analysis and virtual screening. Eur J Med Chem (2009) 0.79
5-Fluorouracil mediated anti-cancer activity in colon cancer cells is through the induction of Adenomatous Polyposis Coli: Implication of the long-patch base excision repair pathway. DNA Repair (Amst) (2014) 0.79
3D-QSAR and molecular docking study on bisarylmaleimide series as glycogen synthase kinase 3, cyclin dependent kinase 2 and cyclin dependent kinase 4 inhibitors: an insight into the criteria for selectivity. Eur J Med Chem (2007) 0.79
Origin of 1,3-induction in the addition of alkyl lithium to imines bearing an N-stereogenic center. Chem Commun (Camb) (2003) 0.78
Additivity of molecular fields: CoMFA study on dual activators of PPARalpha and PPARgamma. J Med Chem (2005) 0.78
Divalent N(I) character in 2-(thiazol-2-yl)guanidine: an electronic structure analysis. J Phys Chem A (2012) 0.78
2-Aminopyrimidine based 4-aminoquinoline anti-plasmodial agents. Synthesis, biological activity, structure-activity relationship and mode of action studies. Eur J Med Chem (2012) 0.78
3D-QSAR studies of substituted 1-(3, 3-diphenylpropyl)-piperidinyl amides and ureas as CCR5 receptor antagonists. J Mol Model (2007) 0.78
Electronic structure and reactivity of guanylthiourea: a quantum chemical study. J Comput Chem (2010) 0.78
To bend or not to bend! The dilemma of allenes. J Org Chem (2011) 0.77
New PPARgamma ligands based on 2-hydroxy-1,4-naphthoquinone: computer-aided design, synthesis, and receptor-binding studies. Bioorg Med Chem Lett (2008) 0.77
Novel (+)N(<--L)2 species with two lone pairs on nitrogen: systems isoelectronic to carbodicarbenes. Chem Commun (Camb) (2009) 0.77
C-H bond functionalization under metalation-deprotonation process: regioselective direct arylation of 3-aminoimidazo[1,2-a]pyrazine. J Org Chem (2012) 0.77
New PPARgamma ligands based on barbituric acid: virtual screening, synthesis and receptor binding studies. Bioorg Med Chem Lett (2008) 0.77
Identification of potential glycogen kinase-3 inhibitors by structure based virtual screening. Biophys Chem (2007) 0.77
Structural elaboration of a natural product: identification of 3,3'-diindolylmethane aminophosphonate and urea derivatives as potent anticancer agents. ChemMedChem (2013) 0.77
A new chiral shift reagent for the determination of enantiomeric excess and absolute configuration in cyanohydrins. Chem Commun (Camb) (2009) 0.77
New leads for selective GSK-3 inhibition: pharmacophore mapping and virtual screening studies. J Comput Aided Mol Des (2006) 0.77
Metabolic-intermediate complex formation with cytochrome P450: theoretical studies in elucidating the reaction pathway for the generation of reactive nitroso intermediate. J Comput Chem (2012) 0.77
Mechanism-based inactivation of cytochromes by furan epoxide: unraveling the molecular mechanism. Inorg Chem (2013) 0.77
In(III) triflate-mediated solvent-free synthesis and activation of thioglycosides by ball milling and structural analysis of long chain alkyl thioglycosides by TEM and quantum chemical methods. J Org Chem (2014) 0.77
'Sum of activities' as dependent parameter: a new CoMFA-based approach for the design of pan PPAR agonists. Eur J Med Chem (2008) 0.77
Divalent N(I) compounds with two lone pairs on nitrogen. J Phys Chem A (2011) 0.77
Design of glycogen synthase kinase-3 inhibitors: an overview on recent advancements. Curr Pharm Des (2013) 0.76
CoMFA analysis of dual/multiple PPAR activators. Eur J Med Chem (2008) 0.76
Origins of the specificity of inhibitor P218 toward wild-type and mutant PfDHFR: a molecular dynamics analysis. J Biomol Struct Dyn (2014) 0.76
Comparative molecular similarity indices analysis (CoMSIA) studies of 1,2-naphthoquinone derivatives as PTP1B inhibitors. Bioorg Med Chem (2005) 0.76
3D-QSAR analysis of cycloguanil derivatives as inhibitors of A16V + S108T mutant Plasmodium falciparum dihydrofolate reductase enzyme. J Mol Graph Model (2009) 0.76
Enhanced noscapine delivery using estrogen-receptor-targeted nanoparticles for breast cancer therapy. Anticancer Drugs (2014) 0.76
Pharmacoinformatic approaches to understand complexation of dendrimeric nanoparticles with drugs. Nanoscale (2014) 0.75
Comparative 3D QSAR study on β(1)-, β(2)-, and β(3)-adrenoceptor agonists. Med Chem Res (2009) 0.75
Structure based de novo design of novel glycogen synthase kinase 3 inhibitors. Bioorg Med Chem (2007) 0.75
3D-QSAR studies of pyruvate dehydrogenase kinase inhibitors based on a divide and conquer strategy. Bioorg Med Chem (2004) 0.75
Self-association behavior of a novel nonproteinogenic β-strand-mimic in an organic solvent. J Phys Chem B (2014) 0.75
Toxic metabolite formation from Troglitazone (TGZ): new insights from a DFT study. Chem Res Toxicol (2011) 0.75
Formation/fate of reactive metabolites from general anesthetics and a comparison of toxic and non-toxic analogues: a DFT study. Drug Metab Lett (2012) 0.75
Existence of dynamic tautomerism and divalent N(I) character in N-(pyridin-2-yl)thiazol-2-amine. J Comput Chem (2013) 0.75
Possibility of the existence of donor-acceptor interactions in bis(azole)amines: an electronic structure analysis. J Org Chem (2014) 0.75
Design of benzene-1,2-diamines as selective inducible nitric oxide synthase inhibitors: a combined de novo design and docking analysis. J Mol Model (2008) 0.75
Selectivity criterion for pyrazolo[3,4-b]pyrid[az]ine derivatives as GSK-3 inhibitors: CoMFA and molecular docking studies. Eur J Med Chem (2007) 0.75
A simple, mild, and regioselective method for the benzylation of carbohydrate derivatives promoted by silver carbonate. Carbohydr Res (2010) 0.75
A new colorimetric chemodosimeter for Hg2+ based on charge-transfer compound of N-methylpyrrole with TCNQ. Talanta (2010) 0.75
S-oxidation of thiazolidinedione with hydrogen peroxide, peroxynitrous acid, and C4a-hydroperoxyflavin: a theoretical study. J Phys Chem A (2011) 0.75
Cobalt(II) catalyzed C(sp)-H bond functionalization of alkynes with phenyl hydrazines: facile access to diaryl 1,2-diketones. Org Biomol Chem (2015) 0.75
Investigation of anion-π interactions involving thiophene walls incorporated calix[4]pyrroles. J Org Chem (2015) 0.75
Studies on some glitazones having pyridine as the linker unit. Bioorg Med Chem (2004) 0.75
Synthesis, in vitro and in silico evaluation of l-tyrosine containing PPARalpha/gamma dual agonists. Bioorg Med Chem (2006) 0.75
Cu-catalyzed arylation of the amino group in the indazole ring: regioselective synthesis of pyrazolo-carbazoles. Org Biomol Chem (2015) 0.75
Pharmacophoric features of drugs with guanylurea moiety: an electronic structure analysis. J Mol Model (2013) 0.75
An experimental and computational study of stereoselectivity and reactivity in Lewis acid promoted lithiation-substitution of tertiary amines. J Am Chem Soc (2007) 0.75
Synthesis of 2-phenylnaphthalenes from styryl-2-methoxybenzenes. Chem Commun (Camb) (2014) 0.75
CuBr catalyzed aerobic oxidative coupling of 2-aminopyridines with cinnamaldehydes: direct access to 3-formyl-2-phenyl-imidazo[1,2-a]pyridines. Org Biomol Chem (2015) 0.75
Density functional study on the cytochrome-mediated S-oxidation: identification of crucial reactive intermediate on the metabolic path of thiazolidinediones. J Phys Chem A (2012) 0.75
CYP isoform specificity toward drug metabolism: analysis using common feature hypothesis. J Mol Model (2011) 0.75
Entrapment and kinetic resolution of stabilized axial and equatorial conformers of spiro-β-lactams. J Org Chem (2011) 0.75
3D-QSAR and molecular docking studies on 3-anilino-4-arylmaleimide derivatives as glycogen synthase kinase-3β inhibitors. Chem Biol Drug Des (2012) 0.75
Chiral solvating agents for cyanohydrins and carboxylic acids. J Org Chem (2010) 0.75
Importance of cytochromes in cyclization reactions: quantum chemical study on a model reaction of proguanil to cycloguanil. J Comput Chem (2014) 0.75
On the stability of zwitterions of pyridine sulfonylureas: the effect of isosterism, acidity, and microsolvation. J Phys Chem A (2013) 0.75
3D-QSAR CoMFA study on oxindole derivatives as cyclin dependent kinase 1 (CDK1) and cyclin dependent kinase 2 (CDK2) inhibitors. Med Chem (2007) 0.75