Anàlisi electrònica dels processos de transferència d'hidrur. Els sistemes [(CH3)H(CH3)]+ i [(C3H3)H(C3H3)]+ |
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Anticipating drug side effects by comparative pharmacology |
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Applied information retrieval and multidisciplinary research: new mechanistic hypotheses in complex regional pain syndrome |
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Bibliografía sardanista, 1850-2007 |
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Biochemoinformatics : integrative computational tools at the interface between chemistry and biology |
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Biological substantiation of antipsychotic-associated pneumonia: Systematic literature review and computational analyses |
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A canonical cation-π interaction stabilizes the agonist conformation of estrogen-like nuclear receptors |
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Chemical probes for biological systems |
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Chemoisosterism in the proteome |
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A comparative analysis by means of quantum molecular similarity measures of density distributions derived from conventional ab initio and density functional methods |
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Comparative electronic analysis between hydrogen transfers in the CH4/CH3+, CH4/CH3•, and CH4/CH3− systems: on the electronic nature of the hydrogen (H−, H•, and H+) being transferred |
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Comparing protein structures: A Gaussian-based approach to the three-dimensional structural similarity of proteins |
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Conciliating binding efficiency and polypharmacology |
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Coverage and bias in chemical library design |
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Data completeness—the Achilles heel of drug-target networks |
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Design of a general-purpose European compound screening library for EU-OPENSCREEN. |
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Design, Synthesis and Biological Evaluation of Potent Antioxidant 1-(2,5-Dimethoxybenzyl)-4-arylpiperazines and N -Azolyl Substituted 2-(4-Arylpiperazin-1-yl) |
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Drug design at biological systems level |
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Drug-induced acute myocardial infarction: identifying 'prime suspects' from electronic healthcare records-based surveillance system |
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Drug repurposing: far beyond new targets for old drugs. |
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Dual Inhibitors of PARPs and ROCKs |
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Effect of Solvation on the Charge Distribution of a Series of Anionic, Neutral, and Cationic Species. A Quantum Molecular Similarity Study |
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Effects of BDE-209 contaminated sediments on zebrafish development and potential implications to human health |
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Endogenous metabolites in drug discovery : from plants to humans |
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The EU-ADR Web Platform: delivering advanced pharmacovigilance tools |
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EU-OPENSCREEN: A Novel Collaborative Approach to Facilitate Chemical Biology |
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Exploring the active site of human factor Xa protein by NMR screening of small molecule probes |
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Exploring the effect of PARP-1 flexibility in docking studies |
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FCP: functional coverage of the proteome by structures. |
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Fragment-based discovery of 6-substituted isoquinolin-1-amine based ROCK-I inhibitors |
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Gathering and exploring scientific knowledge in pharmacovigilance |
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Gaussian-based Alignment of Protein Structures: Deriving a Consensus Superposition when Alternative Solutions Exist |
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Genetic algorithms: A robust scheme for geometry optimizations and global minimum structure problems |
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Guided docking approaches to structure-based design and screening |
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Identification of a Tool Compound to Study the Mechanisms of Functional Selectivity between D2 and D3 Dopamine Receptors |
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Identification of "latent hits" in compound screening collections |
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Identification of pim kinases as novel targets for PJ34 with confounding effects in PARP biology. |
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Identification of Similar Binding Sites to Detect Distant Polypharmacology |
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Identification of small molecule inhibitors of amyloid β-induced neuronal apoptosis acting through the imidazoline I(2) receptor. |
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Illuminating the chemical space of therapeutical relevance : from pharmaceutical patents to untargeted proteins |
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The Impact of polypharmacology on chemical biology |
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The Impact of the human endogenous metabolome on drug pharmacology and safety |
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In silico directed chemical probing of the adenosine receptor family |
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In silico pharmacology for drug discovery: methods for virtual ligand screening and profiling |
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In silico prescription of anticancer drugs to cohorts of 28 tumor types reveals targeting opportunities |
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In Silico Receptorome Screening of Antipsychotic Drugs |
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In Silico Target Profiling of One Billion Molecules |
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The In Vitro Pharmacological Profile of Drugs as a Proxy Indicator of Potential In Vivo Organ Toxicities |
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Indexing molecules with chemical graph identifiers |
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Insights from Fragment Hit Binding Assays by Molecular Simulations |
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Intrinsic reaction coordinate of perturbed potential energy surfaces: Construction of perturbed energy profiles |
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iPHACE: integrative navigation in pharmacological space |
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Is there a hydride transfer between N2OH+ and saturated hydrocarbons? |
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Large-Scale Predictive Drug Safety: From Structural Alerts to Biological Mechanisms |
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Legacy data sharing to improve drug safety assessment: the eTOX project |
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Ligand-based approach to in silico pharmacology: nuclear receptor profiling |
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Linking pharmacology to clinical reports: cyclobenzaprine and its possible association with serotonin syndrome |
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MeDALL |
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A molecular-field-based similarity study of non-nucleoside HIV-1 reverse transcriptase inhibitors |
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Molecular Size and Pyramidalization: Two Keys for Understanding the Reactivity of Fullerenes |
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Multi-targeted activity of maslinic acid as an antimalarial natural compound |
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Mutual induced fit in cyclodextrin-rocuronium complexes |
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New chromene scaffolds for adenosine A(2A) receptors: synthesis, pharmacology and structure-activity relationships. |
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A New ligand-based approach to virtual screening and profiling of large chemical libraries |
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Next generation of informatics tools for big data analytics in drug discovery |
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On the calculation ofab initioquantum molecular similarities for large systems: Fitting the electron density |
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Open Source Drug Discovery with the Malaria Box Compound Collection for Neglected Diseases and Beyond |
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Paving the way of systems biology and precision medicine in allergic diseases: the MeDALL success story: Mechanisms of the Development of ALLergy; EU FP7-CP-IP; Project No: 261357; 2010-2015. |
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PharmaTrek: A Semantic Web Explorer for Open Innovation in Multitarget Drug Discovery |
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Polypharmacology in Precision Oncology: Current Applications and Future Prospects |
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Polypharmacy in the elderly : data, models, and strategies |
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Prediction of the P. falciparum target space relevant to malaria drug discovery |
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Preparation and characterization of pyridinium-n-carboxylate trioxochromate (VI) (n=3, 4) and pyridinium-4-carboxylic pyridine-4 carboxylate trioxochromate (VI) hemihydrate |
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Putting molecular similarity into context: asymmetric indices for field-based similarity measures |
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The relevance of the Laplacian of intracule and extracule density distributions for analyzing electron–electron interactions in molecules |
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Renovació tècnica de la televisió de Vallirana : implantació d'un sistema digital de continuïtat d'emissió |
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Representativity of target families in the Protein Data Bank: impact for family-directed structure-based drug discovery |
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Scientific competency questions as the basis for semantically enriched open pharmacological space development |
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SHED: Shannon Entropy Descriptors from Topological Feature Distributions |
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Similarity versus docking in 3D virtual screening |
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Structural, electronic and mechanistic aspects of hydrogen (H-/H./H+) transfers from the simplest model to the enzymic and non-enzymic processes |
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Structure conservation in cytochromes P450. |
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Synthesis, pharmacological evaluation and molecular docking of pyranopyrazole-linked 1,4-dihydropyridines as potent positive inotropes. |
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The target landscape of N4-hydroxycytidine based on its chemical neighborhood |
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Theoretical Study of the Regioselectivity of Successive 1,3-Butadiene Diels−Alder Cycloadditions to C60 |
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The topology of drug-target interaction networks: implicit dependence on drug properties and target families |
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Unsupervised guided docking of covalently bound ligands |
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Use of ab Initio Quantum Molecular Similarities as an Interpretative Tool for the Study of Chemical Reactions |
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