Shape-based similarity searching in chemical databases (Q57976067)

Virtual screening for ligands of the insect molting hormone receptor

21 January 2018

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Identification of a chemical probe for NAADP by virtual screening

21 January 2018

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Melting Point and Molecular Symmetry

21 January 2018

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Improvement in aqueous solubility in small molecule drug discovery programs by disruption of molecular planarity and symmetry

21 January 2018

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Escape from flatland: increasing saturation as an approach to improving clinical success

21 January 2018

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Solvent-accessible surfaces of proteins and nucleic acids

21 January 2018

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Computation of molecular volume

21 January 2018

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Rapid shape-based ligand alignment and virtual screening method based on atom/feature-pair similarities and volume overlap scoring

21 January 2018

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A Gaussian Description of Molecular Shape

21 January 2018

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A shape-based 3-D scaffold hopping method and its application to a bacterial protein-protein interaction

21 January 2018

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PAPER--accelerating parallel evaluations of ROCS.

21 January 2018

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Approximation and characterization of molecular surfaces

21 January 2018

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Toward high throughput 3D virtual screening using spherical harmonic surface representations.

21 January 2018

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Application of 3D Zernike descriptors to shape-based ligand similarity searching

21 January 2018

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Fast protein tertiary structure retrieval based on global surface shape similarity.

21 January 2018

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Ultrafast shape recognition to search compound databases for similar molecular shapes.

21 January 2018

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21 January 2018

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Complementing ultrafast shape recognition with an optical isomerism descriptor

21 January 2018

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ElectroShape: fast molecular similarity calculations incorporating shape, chirality and electrostatics

21 January 2018

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Improving the accuracy of ultrafast ligand-based screening: incorporating lipophilicity into ElectroShape as an extra dimension

21 January 2018

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Molecular surface-volume and property matching to superpose flexible dissimilar molecules.

21 January 2018

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SURFCOMP: a novel graph-based approach to molecular surface comparison.

21 January 2018

1 reference

Ligand-based structural hypotheses for virtual screening

21 January 2018

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Shape signatures: a new approach to computer-aided ligand- and receptor-based drug design

21 January 2018

1 reference

ShaEP: molecular overlay based on shape and electrostatic potential

21 January 2018

1 reference

Molecular field extrema as descriptors of biological activity: definition and validation.

21 January 2018

1 reference

SHAFTS: a hybrid approach for 3D molecular similarity calculation. 1. Method and assessment of virtual screening

21 January 2018

1 reference

Bioisosterism as a molecular diversity descriptor: steric fields of single "topomeric" conformers.

21 January 2018

1 reference

Topomer CoMFA: a design methodology for rapid lead optimization

21 January 2018

1 reference

Ligand-based virtual screening approach using a new scoring function

21 January 2018

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The Binding Database: data management and interface design

21 January 2018

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BindingDB: a web-accessible database of experimentally determined protein-ligand binding affinities

21 January 2018

1 reference

Benchmarking sets for molecular docking

21 January 2018

1 reference

Trust, but verify: on the importance of chemical structure curation in cheminformatics and QSAR modeling research

21 January 2018

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Recognizing pitfalls in virtual screening: a critical review

21 January 2018

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Freely available conformer generation methods: how good are they?

21 January 2018

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PubChem: a public information system for analyzing bioactivities of small molecules

21 January 2018

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PubChem3D: a new resource for scientists

21 January 2018

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ZINC--a free database of commercially available compounds for virtual screening

21 January 2018

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ChemBank: a small-molecule screening and cheminformatics resource database

21 January 2018

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PubChem3D: Diversity of shape

21 January 2018

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What do we know and when do we know it?

21 January 2018

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Evaluating virtual screening methods: good and bad metrics for the "early recognition" problem.

21 January 2018

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How To Optimize Shape-Based Virtual Screening: Choosing the Right Query and Including Chemical Information

21 January 2018

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Optimization of CAMD techniques 3. Virtual screening enrichment studies: a help or hindrance in tool selection?

21 January 2018

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Maximum unbiased validation (MUV) data sets for virtual screening based on PubChem bioactivity data

21 January 2018

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Molecular Shape and Medicinal Chemistry: A Perspective

21 January 2018

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Comparative evaluation of 3D virtual ligand screening methods: impact of the molecular alignment on enrichment.

21 January 2018

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Performance evaluation of 2D fingerprint and 3D shape similarity methods in virtual screening

21 January 2018

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Comparison of 2D similarity and 3D superposition. Application to searching a conformational drug database.

21 January 2018

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Comparison of topological, shape, and docking methods in virtual screening.

21 January 2018

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Comprehensive comparison of ligand-based virtual screening tools against the DUD data set reveals limitations of current 3D methods.

21 January 2018

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Computation of 3D queries for ROCS based virtual screens.

21 January 2018

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Application of support vector machine to three-dimensional shape-based virtual screening using comprehensive three-dimensional molecular shape overlay with known inhibitors.

21 January 2018

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Quo Vadis, Virtual Screening? A Comprehensive Survey of Prospective Applications

21 January 2018

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REPROVIS-DB: a benchmark system for ligand-based virtual screening derived from reproducible prospective applications

21 January 2018

1 reference

Spherical harmonics coefficients for ligand-based virtual screening of cyclooxygenase inhibitors

21 January 2018

1 reference

Design, synthesis and biological evaluation of small molecule inhibitors of CD4-gp120 binding based on virtual screening

21 January 2018

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New substructure filters for removal of pan assay interference compounds (PAINS) from screening libraries and for their exclusion in bioassays

21 January 2018

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Prospective virtual screening with Ultrafast Shape Recognition: the identification of novel inhibitors of arylamine N-acetyltransferases

21 January 2018

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The use of three-dimensional shape and electrostatic similarity searching in the identification of a melanin-concentrating hormone receptor 1 antagonist

21 January 2018

1 reference