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Strategic approaches to drug design. I. An integrated software framework for molecular modelling
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What this work says
Outgoing claims: the papers this work cites, builds on, or argues with.
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inferred← citeshttps://doi.org/10.1016/0040-6090(92)90218-zopenalex-snapshot
New organic luminophores for Langmuir multistructures
inferred← citeshttps://doi.org/10.1016/0040-6090(92)90278-jopenalex-snapshot
IR spectroscopic investigation of SiO2 film structure
inferred← citeshttps://doi.org/10.1016/0040-6090(94)90811-7openalex-snapshot
Structure of the modified surface layer formed by ion bombardment of SiO2 films
inferred← citeshttps://doi.org/10.1016/0040-6090(94)90898-2openalex-snapshot
J-aggregates of thiadicarbocyanine dyes with fixed polymethine chain incorporated in Langmuir-Blodgett films
inferred← citeshttps://doi.org/10.1016/0040-6090(95)06571-7openalex-snapshot
J-aggregates of the thiatricarbocyanine dyes incorporated into LB films
inferred← citeshttps://doi.org/10.1016/0041-008x(89)90336-0openalex-snapshot
Studies on the mechanism of coumarin-induced toxicity in rat hepatocytes: Comparison with dihydrocoumarin and other coumarin metabolites
inferred← citeshttps://doi.org/10.1016/0141-8130(89)90065-2openalex-snapshot
Conformational analysis and molecular modelling of the branching point of amylopectin
inferred← citeshttps://doi.org/10.1016/0141-8130(90)90041-8openalex-snapshot
Systematic conformational search for the branching point of amylopectin
inferred← citeshttps://doi.org/10.1016/0165-1161(93)90018-uopenalex-snapshot
Validation of a novel molecular orbital approach (COMPACT) for the prospective safety evaluation of chemicals, by comparison with rodent carcinogenicity and Salmonella mutagenicity data evaluated by the U.S. NCI/NTP
inferred← citeshttps://doi.org/10.1016/0166-1280(91)85120-vopenalex-snapshot
The study of peptide bond isosteres using molecular similarity
inferred← citeshttps://doi.org/10.1016/0166-1280(94)80031-6openalex-snapshot
Conformational analysis and experimental dipole moments: a study of furan derivatives
inferred← citeshttps://doi.org/10.1016/0166-1280(94)80101-0openalex-snapshot
Multi-molecular conformational space searching using dynamic Monte Carlo (DMC)
inferred← citeshttps://doi.org/10.1016/0166-1280(95)04163-zopenalex-snapshot
Comparative molecular field analysis (CoMFA), semiempirical (AM1) molecular orbital and multiconformational minimal steric difference (MTD) calculations of anthraquinone dye-fibre affinities
inferred← citeshttps://doi.org/10.1016/0169-7439(90)80133-qopenalex-snapshot
Molecular reference (MOLREF): A new tool in quantitative structure—activity relationships (QSAR)
inferred← citeshttps://doi.org/10.1016/0223-5234(94)90076-0openalex-snapshot
Comparative molecular field analysis of CCK-B antagonists
inferred← citeshttps://doi.org/10.1016/0263-7855(94)00009-hopenalex-snapshot
Development of quantitative structure property relationships for poly(arylene ether)s
inferred← citeshttps://doi.org/10.1016/0263-7855(95)00015-xopenalex-snapshot
Molecular surface comparison. 2. Similarity of electrostatic vector fields in drug design
inferred← citeshttps://doi.org/10.1016/0278-6915(94)90146-5openalex-snapshot
Safety evaluations of food chemicals by “compact” 1. A study of some acyclic terpenes
inferred← citeshttps://doi.org/10.1016/0300-483x(90)90077-topenalex-snapshot
A retrospective study of the molecular toxicology of benoxaprofen
inferred← citeshttps://doi.org/10.1016/0300-483x(92)90190-popenalex-snapshot
Multivariate quantitative structure-toxicity relationships in a series of dopamine mimetics
inferred← citeshttps://doi.org/10.1016/0368-2048(93)87005-kopenalex-snapshot
High resolution monochromated X-ray photoelectron spectroscopy (XPS) studies on novel biodegradable poly(ortho esters) prepared using N-methyl- and N-phenyldiethanolamine, correlated with binding energies obtained from ab initio molecular orbital methods
inferred← citeshttps://doi.org/10.1016/0922-4106(90)90230-uopenalex-snapshot
Optically active benzamides as predictive tools for mapping the dopamine D2 receptor
inferred← citeshttps://doi.org/10.1016/b978-0-323-95578-2.00010-8openalex-snapshot
In silico approaches in drug discovery for SARS-CoV-2
inferred← citeshttps://doi.org/10.1016/b978-1-85573-806-5.50015-0openalex-snapshot
A COMPUTATIONAL CHEMISTRY APPROACH TO STUDY THE INTERACTIONS OF HUMIC SUBSTANCES WITH MINERAL SURFACES
inferred← citeshttps://doi.org/10.1016/b978-155860797-2/50010-xopenalex-snapshot
Application of Evolutionary Computation to Protein Folding with Specialized Operators
inferred← citeshttps://doi.org/10.1016/j.arabjc.2017.04.002openalex-snapshot
Design, synthesis, cytotoxicity and 3D-QSAR analysis of new 3,6-disubstituted-1,2,4,5-tetrazine derivatives as potential antitumor agents
inferred← citeshttps://doi.org/10.1016/j.bbapap.2006.03.005openalex-snapshot
Allosteric communication between alpha and beta subunits of tryptophan synthase: Modelling the open-closed transition of the alpha subunit
inferred← citeshttps://doi.org/10.1016/j.bmc.2004.10.019openalex-snapshot
Spirohydantoin derivatives of thiopyrano[2,3-b]pyridin-4(4H)-one as potent in vitro and in vivo aldose reductase inhibitors
inferred← citeshttps://doi.org/10.1016/j.bmc.2007.09.035openalex-snapshot
5′-Carbamoyl derivatives of 2′-C-methyl-purine nucleosides as selective A1 adenosine receptor agonists: Affinity, efficacy, and selectivity for A1 receptor from different species
inferred← citeshttps://doi.org/10.1016/j.bmc.2008.01.056openalex-snapshot
A novel sesquiterpene lactone from Centaurea pullata: Structure elucidation, antimicrobial activity, and prediction of pharmacokinetic properties
inferred← citeshttps://doi.org/10.1016/j.bmc.2010.02.010openalex-snapshot
Design and synthesis of novel series of pyrrole based chemotypes and their evaluation as selective aldose reductase inhibitors. A case of bioisosterism between a carboxylic acid moiety and that of a tetrazole
inferred← citeshttps://doi.org/10.1016/j.bmc.2019.02.037openalex-snapshot
Synthesis and characterization of small interfering RNAs with haloalkyl groups at their 3′-dangling ends
inferred← citeshttps://doi.org/10.1016/j.bmcl.2004.05.031openalex-snapshot
Defining determinant molecular properties for the blockade of the apamin-sensitive SKCa channel in guinea-pig hepatocytes: the influence of polarizability and molecular geometry
inferred← citeshttps://doi.org/10.1016/j.bmcl.2004.06.011openalex-snapshot
Bis-quinolinium cyclophanes: toward a pharmacophore model for the blockade of apamin-sensitive SKCa channels in sympathetic neurons
inferred← citeshttps://doi.org/10.1016/j.chemphyslip.2006.07.002openalex-snapshot
The role of the anticancer drug vinorelbine in lipid bilayers using differential scanning calorimetry and molecular modeling
inferred← citeshttps://doi.org/10.1016/j.compbiomed.2025.109969openalex-snapshot
Pyrazole-benzimidazole derivatives targeting MCF-7 breast cancer cells as potential anti-proliferative agents. 3D QSAR and In-silico investigations via molecular docking and molecular dynamics simulations
inferred← citeshttps://doi.org/10.1016/j.ejmech.2008.01.032openalex-snapshot
Tryptophan-containing dipeptide derivatives as potent PPARγ antagonists: Design, synthesis, biological evaluation, and molecular modeling
inferred← citeshttps://doi.org/10.1016/j.ejmech.2009.12.007openalex-snapshot
Evaluation of aldose reductase inhibition and docking studies of 6′-nitro and 6′,6″-dinitrorosmarinic acids
inferred← citeshttps://doi.org/10.1016/j.ejps.2017.01.037openalex-snapshot
Combined CoMFA and CoMSIA 3D-QSAR study of benzimidazole and benzothiophene derivatives with selective affinity for the CB2 cannabinoid receptor
inferred← citeshttps://doi.org/10.1016/j.jmgm.2006.07.001openalex-snapshot
Exploring the molecular basis of the enantioselective binding of penicillin G acylase towards a series of 2-aryloxyalkanoic acids: A docking and molecular dynamics study
inferred← citeshttps://doi.org/10.1016/j.jpba.2007.06.005openalex-snapshot
Enantiomeric separation of 2-aryloxyalkyl- and 2-arylalkyl-2-aryloxyacetic acids on a Penicillin G Acylase-based chiral stationary phase: Influence of the chemical structure on retention and enantioselectivity
inferred← citeshttps://doi.org/10.1016/j.tet.2007.09.071openalex-snapshot
Design and synthesis of potential β-sheet nucleators via Suzuki coupling reaction
inferred← citeshttps://doi.org/10.1016/j.tiv.2018.10.014openalex-snapshot
Antiproliferative and proapoptotic activities of aza-annulated naphthoquinone analogs
inferred← citeshttps://doi.org/10.1016/s0005-2736(97)00093-xopenalex-snapshot
The headgroup orientation of dimyristoylphosphatidylinositol-4-phosphate in mixed lipid bilayers: a neutron diffraction study
inferred← citeshttps://doi.org/10.1016/s0006-291x(88)80287-0openalex-snapshot
A computergraphic determination of the chemotactic peptide preferred conformation
inferred← citeshttps://doi.org/10.1016/s0008-6215(96)00151-6openalex-snapshot
Investigation of the conformational behaviour of permethylated cyclodextrins by molecular modelling
inferred← citeshttps://doi.org/10.1016/s0020-1693(99)00234-0openalex-snapshot
Spectroscopic study of lanthanide(III) complexes with carboxylic acids
inferred← citeshttps://doi.org/10.1016/s0021-9258(18)35838-1openalex-snapshot
Use of structure-directed DNA ligands to probe the binding of recA protein to narrow and wide grooves of DNA and on its ability to promote homologous pairing.
inferred← citeshttps://doi.org/10.1016/s0021-9258(19)50679-2openalex-snapshot
The glycine-rich domain of nucleolin has an unusual supersecondary structure responsible for its RNA-helix-destabilizing properties.
inferred← citeshttps://doi.org/10.1016/s0022-2860(10)80038-9openalex-snapshot
Comparative analysis of the distribution of the molecular electrostatic potential for cholesterol and ergosterol
inferred← citeshttps://doi.org/10.1016/s0031-9422(00)89653-3openalex-snapshot
Antibacterial trichorabdal diterpenes from Rabdosia trichocarpa
inferred← citeshttps://doi.org/10.1016/s0031-9422(00)90591-0openalex-snapshot
Picrotoxane terpenoids, picrodendrins S and T, from Picrodendron baccatum
inferred← citeshttps://doi.org/10.1016/s0040-4039(01)93788-8openalex-snapshot
Nucleophilic attack on 2-(4-oxoalkyl)-2-imidazolines: a novel route to tetrahydropyridines and piperidines
inferred← citeshttps://doi.org/10.1016/s0074-7696(08)61108-0openalex-snapshot
Sporophytic Self-Incompatibility Systems: S Gene Products
inferred← citeshttps://doi.org/10.1016/s0166-1280(00)00754-5openalex-snapshot
Modeling the interaction of agrochemicals with environmental surfaces: pesticides on rutile and organo-rutile surfaces
inferred← citeshttps://doi.org/10.1016/s0166-1280(09)80066-3openalex-snapshot
Comparative analysis of the distribution of the molecular electrostatic potential for cholesterol and ergosterol
inferred← citeshttps://doi.org/10.1016/s0166-1280(96)04944-5openalex-snapshot
Isomerism of covalent C X (n = 60, 70, 76, 78) fullerides
inferred← citeshttps://doi.org/10.1016/s0166-1280(97)00117-6openalex-snapshot
Non-bonded organo-mineral interactions and sorption of organic compounds on soil surfaces: a model approach
inferred← citeshttps://doi.org/10.1016/s0166-1280(97)00173-5openalex-snapshot
dtmm/cosmic molecular mechanics parameters for alkylphosphines
inferred← citeshttps://doi.org/10.1016/s0166-1280(98)00332-7openalex-snapshot
The conformational dynamics of humic polyanions in model organic and organo-mineral aggregates
inferred← citeshttps://doi.org/10.1016/s0166-1280(98)00605-8openalex-snapshot
Ab initio HF and density-functional theory studies on the structure and vibrational frequency of huperzine A
inferred← citeshttps://doi.org/10.1016/s0166-1280(99)00101-3openalex-snapshot
DTMM and COSMIC molecular mechanics parameters for alkylsilanes
inferred← citeshttps://doi.org/10.1016/s0166-445x(97)00031-3openalex-snapshot
Quinone-induced toxicity to Tetrahymena: structure-activity relationships
inferred← citeshttps://doi.org/10.1016/s0263-7855(96)00042-2openalex-snapshot
Sequential and parallel molecular mechanics calculations
inferred← citeshttps://doi.org/10.1016/s0300-483x(96)03548-2openalex-snapshot
Structural basis for the haemotoxicity of dapsone: the importance of the sulphonyl group
inferred← citeshttps://doi.org/10.1016/s0927-7757(98)00650-5openalex-snapshot
Surfaces properties of silica gels modified with hydrophobic groups
inferred← citeshttps://doi.org/10.1016/s0960-0760(00)00121-7openalex-snapshot
Quantitative structure–activity relationships in a series of endogenous and synthetic steroids exhibiting induction of CYP3A activity and hepatomegaly associated with increased DNA synthesis
inferred← citeshttps://doi.org/10.1016/s0960-894x(01)80471-6openalex-snapshot
Studies towards a hydrophobic serine protease model
inferred← citeshttps://doi.org/10.1016/s0968-0896(00)82052-0openalex-snapshot
The specific inhibition of crystal growth of monohydrogen potassium L-tartrate by d-catechin
inferred← citeshttps://doi.org/10.1016/s0968-0896(97)00084-9openalex-snapshot
Synthesis and antibacterial evaluation of [1,3]benzothiazino[3,2-a]quinoline- and [3,1]benzothiazino[1,2-a]quinoline-6-carboxylic acid derivatives
inferred← citeshttps://doi.org/10.1016/s0968-0896(98)00092-3openalex-snapshot
Effects of glycosylation on fragments of tumour associated human epithelial mucin MUC1
inferred← citeshttps://doi.org/10.1016/s1093-3263(97)00099-5openalex-snapshot
Parallel pattern search energy minimization
inferred← citeshttps://doi.org/10.1016/s1382-6689(97)10070-9openalex-snapshot
The effect of 2,2′-substitution on the metabolism and toxicity of dapsone in vitro and in vivo
inferred← citeshttps://doi.org/10.1016/s1383-5718(97)00145-9openalex-snapshot
Further evaluation of COMPACT, the molecular orbital approach for the prospective safety evaluation of chemicals
inferred← citeshttps://doi.org/10.1021/ac0204193openalex-snapshot
Enantioselective Hydrolysis of Some 2-Aryloxyalkanoic Acid Methyl Esters and Isosteric Analogues Using a Penicillin G Acylase-Based HPLC Monolithic Silica Column
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