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KiDoQ: using docking based energy scores to develop ligand based model for predicting antibacterialsSurfing the Protein-Protein Interaction Surface Using Docking Methods: Application to the Design of PPI InhibitorsSystems pharmacology: network analysis to identify multiscale mechanisms of drug actionMinimal Pharmacophoric Elements and Fragment Hopping, an Approach Directed at Molecular Diversity and Isozyme Selectivity. Design of Selective Neuronal Nitric Oxide Synthase InhibitorsStructure-based design of inhibitors of the aspartic protease endothiapepsin by exploiting dynamic combinatorial chemistryDe Novo Fragment Design for Drug Discovery and Chemical BiologyMiscellaneous Topics in Computer-Aided Drug Design: Synthetic Accessibility and GPU Computing, and Other TopicsMathematical and computational modeling in biology at multiple scalesSmall molecules with similar structures exhibit agonist, neutral antagonist or inverse agonist activity toward angiotensin II type 1 receptorDOGS: reaction-driven de novo design of bioactive compoundsAutoClickChem: click chemistry in silicoSWEETLEAD: an in silico database of approved drugs, regulated chemicals, and herbal isolates for computer-aided drug discoveryDiscovery of potent broad spectrum antivirals derived from marine actinobacteriaTowards unsupervised polyaromatic hydrocarbons structural assignment from SA-TIMS-FTMS dataImproved genome-scale multi-target virtual screening via a novel collaborative filtering approach to cold-start problem.Discovery of Mycobacterium tuberculosis InhA Inhibitors by Binding Sites Comparison and Ligands Prediction.Exploring chemical space for drug discovery using the chemical universe database.Molpher: a software framework for systematic chemical space explorationAutoGrow: a novel algorithm for protein inhibitor designGrid-based molecular footprint comparison method for docking and de novo design: application to HIVgp41Modification of S-Adenosyl-l-Homocysteine as Inhibitor of Nonstructural Protein 5 Methyltransferase Dengue Virus Through Molecular Docking and Molecular Dynamics Simulation.Reaction-driven de novo design, synthesis and testing of potential type II kinase inhibitors.Physics-based scoring of protein-ligand interactions: explicit polarizability, quantum mechanics and free energies.MyMolDB: a micromolecular database solution with open source and free components.Computer-aided identification of Trypanosoma brucei uridine diphosphate galactose 4'-epimerase inhibitors: toward the development of novel therapies for African sleeping sickness.Computational perspectives into plasmepsins structure-function relationship: implications to inhibitors design.The benefits of constructing leads from fragment hits.New inhibitors of VEGFR-2 targeting the extracellular domain dimerization process.From laptop to benchtop to bedside: structure-based drug design on protein targets.Target assessment for antiparasitic drug discovery.FragVLib a free database mining software for generating "Fragment-based Virtual Library" using pocket similarity search of ligand-receptor complexes.Asparagine synthetase chemotherapy.Computer-aided retrometabolic drug design: soft drugs.Towards ligand docking including explicit interface water moleculesVirtual screening using molecular simulations.Discovery of novel FabF ligands inspired by platensimycin by integrating structure-based design with diversity-oriented synthetic accessibility.Rational design of topographical helix mimics as potent inhibitors of protein-protein interactions.Identification and characterization of novel small-molecule inhibitors against hepatitis delta virus replication by using docking strategies.Matrix-based Molecular Descriptors for Prospective Virtual Compound Screening.Computer tools in the discovery of HIV-1 integrase inhibitors
P2860
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P2860
description
2005 nî lūn-bûn
@nan
2005 թուականի Օգոստոսին հրատարակուած գիտական յօդուած
@hyw
2005 թվականի օգոստոսին հրատարակված գիտական հոդված
@hy
2005年の論文
@ja
2005年論文
@yue
2005年論文
@zh-hant
2005年論文
@zh-hk
2005年論文
@zh-mo
2005年論文
@zh-tw
2005年论文
@wuu
name
Computer-based de novo design of drug-like molecules.
@ast
Computer-based de novo design of drug-like molecules.
@en
Computer-based de novo design of drug-like molecules.
@nl
type
label
Computer-based de novo design of drug-like molecules.
@ast
Computer-based de novo design of drug-like molecules.
@en
Computer-based de novo design of drug-like molecules.
@nl
prefLabel
Computer-based de novo design of drug-like molecules.
@ast
Computer-based de novo design of drug-like molecules.
@en
Computer-based de novo design of drug-like molecules.
@nl
P356
P1476
Computer-based de novo design of drug-like molecules.
@en
P2093
Uli Fechner
P2888
P304
P356
10.1038/NRD1799
P577
2005-08-01T00:00:00Z