Novel ADMET design tool for chemists.
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- 2011
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- Abstract
Works matching IS 17582946 AND DT 2011 AND VI 3 AND IP Suppl 1
Results: 68
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Visualization and virtual screening in molecular property spaces.
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- 2011
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3
Application of spectrophores to map vendor chemical space using self-organising maps.
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- 2011
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4
Free-Wilson in the 21st Century-evolution of a versatile toolkit for SAR analysis.
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- 2011
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5
CDK-Taverna 2.0: migration and enhancements of an open-source pipelining solution.
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- 2011
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6
Coarse-grained and all-atom MD simulations with Gromacs based on CELLmicrocosmos 2.2 model membranes.
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- 2011
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7
Rapid binding site analysis by means of structural interaction fingerprint patterns - an implication to GPCR-targeted CADD.
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- 2011
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8
Evaluation of different machine learning methods for ligand-based virtual screening.
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- 2011
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9
Homology modelling of metabotropic glutamate receptor 2.
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- 2011
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10
Indigo: universal cheminformatics API.
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- 2011
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11
Brute-force pharmacophore assessment and scoring with Open3DQSAR.
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- 2011
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12
Docking and virtual screening of novel inhibitors for mono-ADP-ribosylating toxins.
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- 2011
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13
Extraction of useful bioisostere replacments from the PDB.
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- 2011
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14
Predicting protein-protein interactions with DrugScore<sup>PPI</sup>: fully-flexible docking, scoring, and in silico alanine-scanning.
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- 2011
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15
PARADOCKS-a framework for molecular docking.
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- 2011
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16
Comparison of ATP binding sites using structure-based similarity methods and molecular interaction fields.
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- 2011
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17
Application of biasing-potential replica exchange simulations for loop modeling and refinement of proteins in explicit solvent.
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- Journal of Cheminformatics, 2011, v. 3, n. Suppl 1, p. 1, doi. 10.1186/1758-2946-3-S1-P33
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- Article
18
Confab-generation of diverse low energy conformers.
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- 2011
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19
Cavka-a new automatic pharmacophore elucidation method in progress.
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- 2011
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20
Flexible alignment in 3D and its applications.
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- 2011
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21
Ketcher: web-based chemical structure editor.
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- 2011
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22
HYDEing the false positives-scoring for lead optimization.
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- 2011
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23
Dissecting the role of guanidine copper complexes in atom transfer radical polymerization by density functional theory.
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- 2011
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24
Use of large multiconformational databases with structure-based pharmacophore models for fast screening of commercial compound collections.
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- 2011
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25
Muse+TriposScore: a ligand-based de novo design approach.
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- 2011
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26
Atomistic details of the phosphodiester cleavage of ribonuclease H.
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- 2011
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27
Diagnostic of tautomer behaviour on QSAR models and AM1 optimisation.
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- 2011
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28
Quantum chemical calculations on a unified pH scale for all phases.
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- 2011
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29
Studies on the mechanism of the lactide polymerization with highly active zinc guanidine catalysts.
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- 2011
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30
LigpKa-a database of pKa values for small molecule ligands designed for the use in structure-based pKa calculations.
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- 2011
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31
Online chemical modeling environment (OCHEM): web platform for data storage, model development and publishing of chemical information.
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- 2011
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32
Discovering HDAC class II selective inhibitors by multidisciplinary approach.
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- 2011
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33
Towards automated metabolome assembly: application of text mining to correlate small molecules, targets and tissues.
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- 2011
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34
Application of a chemical reactivity database to predict toxicity for reactive mechanisms.
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- 2011
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35
Virtual screening workflow for glycogen synthase kinase 3β inhibitors: convergence of ligand-based and structure-based approaches.
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- 2011
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36
Rational, computer-aided design of multi-target ligands.
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- 2011
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37
Analysis and comparison of 2D fingerprints: insights into database screening performance using eight fingerprint methods.
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- 2011
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38
QSPR designer-a program to design and evaluate QSPR models. Case study on pK<sub>a</sub> prediction.
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- 2011
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39
Hydrogen placement in protein-ligand complexes under consideration of tautomerism.
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- 2011
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40
chemfp-fast and portable fingerprint formats and tools.
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- 2011
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41
Searching substructures in fragment spaces.
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- 2011
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42
A framework and workflow system for virtual screening and molecular docking.
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- 2011
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43
MoSGrid-a molecular simulation grid as a new tool in computational chemistry, biology and material science.
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- 2011
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44
WizePairZ: a novel algorithm to identify, encode, and exploit matched molecular pairs with unspecified cores in medicinal chemistry.
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- 2011
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45
Graph kernels for chemoinformatics-a critical discussion.
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- 2011
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46
Representation of Markush structures: from molecules toward patents.
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- 2011
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47
Computational metabolomics-a field at the boundaries of cheminformatics and bioinformatics.
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- 2011
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48
Cheminformatics and computational chemistry in lead optimisation.
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- 2011
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49
Chemical ontologies: what are they, what are they for and what are the challenges.
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- 2011
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50
Making sure there's a "give" associated with the "take": producing and using open-source software in big pharma.
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- 2011
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