(Q39991328)

16 September 2017

Self-organizing molecular fingerprints: a ligand-based view on drug-like chemical space and off-target prediction (English)

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16 September 2017

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1

Gisbert Schneider

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16 September 2017

3

Petra Schneider

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16 September 2017

Yusuf Tanrikulu

2

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16 September 2017

1 April 2009

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Future Medicinal Chemistry

16 September 2017

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16 September 2017

1

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16 September 2017

1

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16 September 2017

213-218

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Fragments, network biology and designing multiple ligands

16 September 2017

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Scaffold selection and scaffold hopping in lead generation: a medicinal chemistry perspective

21 January 2018

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Large scale analysis of protein-binding cavities using self-organizing maps and wavelet-based surface patches to describe functional properties, selectivity discrimination, and putative cross-reactivity.

21 January 2018

1 reference

21 January 2018

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Molecule-pharmacophore superpositioning and pattern matching in computational drug design

21 January 2018

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Feature trees: a new molecular similarity measure based on tree matching.

21 January 2018

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GPCR antitarget modeling: pharmacophore models for biogenic amine binding GPCRs to avoid GPCR-mediated side effects

21 January 2018

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Self-organizing maps in drug discovery: compound library design, scaffold-hopping, repurposing

21 January 2018

1 reference

Relating protein pharmacology by ligand chemistry

21 January 2018

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Binding similarity network of ligand.

21 January 2018

1 reference

Computational analysis of ligand relationships within target families

21 January 2018

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Predicting undesirable drug interactions with promiscuous proteins in silico

21 January 2018

1 reference

Predicting compound selectivity by self-organizing maps: cross-activities of metabotropic glutamate receptor antagonists.

21 January 2018

1 reference

Self-Organized Formation of Topologically Correct Feature Maps

21 January 2018

1 reference

The comparison of geometric and electronic properties of molecular surfaces by neural networks: application to the analysis of corticosteroid-binding globulin activity of steroids.

21 January 2018

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Searching for drug scaffolds with 3D pharmacophores and neural network ensembles.

21 January 2018

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Processing and classification of chemical data inspired by insect olfaction

21 January 2018

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Applications of self-organizing neural networks in virtual screening and diversity selection

21 January 2018

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Comparison of correlation vector methods for ligand-based similarity searching.

21 January 2018

1 reference

Artificial neural networks for computer-based molecular design.

21 January 2018

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Progress in the development of synthetic thrombin inhibitors as new orally active anticoagulants

21 January 2018

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Ligand-based combinatorial design of selective purinergic receptor (A2A) antagonists using self-organizing maps

21 January 2018

1 reference

Processing of beta-amyloid precursor protein by cathepsin D.

21 January 2018

1 reference

Intramembrane-cleaving aspartic proteases and disease: presenilins, signal peptide peptidase and their homologs

21 January 2018

1 reference

Molecular docking of cathepsin L inhibitors in the binding site of papain

21 January 2018

1 reference

A second hepatitis C virus-encoded proteinase

21 January 2018

1 reference

Structure of the catalytic domain of the hepatitis C virus NS2-3 protease

21 January 2018

1 reference

Crystal structure of the hepatitis C virus NS3 protease domain complexed with a synthetic NS4A cofactor peptide

21 January 2018

1 reference

Discovery and development of VX-950, a novel, covalent, and reversible inhibitor of hepatitis C virus NS3.4A serine protease

21 January 2018

1 reference

Form follows function: shape analysis of protein cavities for receptor-based drug design.

21 January 2018

1 reference

How to acquire new biological activities in old compounds by computer prediction.

21 January 2018

1 reference

SuperPred: drug classification and target prediction

21 January 2018

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Bridging chemical and biological space: "target fishing" using 2D and 3D molecular descriptors

21 January 2018

1 reference

Prediction of biological targets using probabilistic neural networks and atom-type descriptors

21 January 2018

1 reference

21 January 2018

Identifiers

DOI

10.4155/FMC.09.11

1 reference

16 September 2017

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PubMed ID

21426077