Informatics, machine learning and computational medicinal chemistry. (Q37859728)

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:21452981%20AND%20SRC:MED&resulttype=core&format=json

27 January 2020

review article

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title

Informatics, machine learning and computational medicinal chemistry (English)

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https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:21452981%20AND%20SRC:MED&resulttype=core&format=json

27 January 2020

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John Blayney Owen Mitchell

series ordinal

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https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:21452981%20AND%20SRC:MED&resulttype=core&format=json

27 January 2020

John B O Mitchell

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24 August 2017

publication date

1 March 2011

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https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:21452981%20AND%20SRC:MED&resulttype=core&format=json

Future Medicinal Chemistry

27 January 2020

published in

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https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:21452981%20AND%20SRC:MED&resulttype=core&format=json

27 January 2020

volume

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27 January 2020

issue

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27 January 2020

page(s)

451-467

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https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:21452981%20AND%20SRC:MED&resulttype=core&format=json

27 January 2020

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How many drug targets are there?

21 January 2018

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DNA and its associated processes as targets for cancer therapy

21 January 2018

1 reference

Drugs targeting the ribosome

21 January 2018

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Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings

21 January 2018

1 reference

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

21 January 2018

1 reference

Contribution of structural biology to clinically validated target proteins

21 January 2018

1 reference

Can we trust docking results? Evaluation of seven commonly used programs on PDBbind database

21 January 2018

1 reference

A critical assessment of docking programs and scoring functions

21 January 2018

1 reference

Scoring functions and their evaluation methods for protein-ligand docking: recent advances and future directions.

21 January 2018

1 reference

Molecular mechanics methods for predicting protein-ligand binding.

21 January 2018

1 reference

Empirical scoring functions: I. The development of a fast empirical scoring function to estimate the binding affinity of ligands in receptor complexes

21 January 2018

1 reference

Further development and validation of empirical scoring functions for structure-based binding affinity prediction

21 January 2018

1 reference

A general and fast scoring function for protein-ligand interactions: a simplified potential approach.

21 January 2018

1 reference

Knowledge-based scoring function to predict protein-ligand interactions.

21 January 2018

1 reference

A machine learning approach to predicting protein-ligand binding affinity with applications to molecular docking

21 January 2018

1 reference

Consensus scoring: A method for obtaining improved hit rates from docking databases of three-dimensional structures into proteins.

21 January 2018

1 reference

Comparison of consensus scoring strategies for evaluating computational models of protein-ligand complexes

21 January 2018

1 reference

Consensus scoring for protein-ligand interactions

21 January 2018

1 reference

VoteDock: consensus docking method for prediction of protein-ligand interactions

21 January 2018

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Docking ligands into flexible and solvated macromolecules. 4. Are popular scoring functions accurate for this class of proteins?

21 January 2018

1 reference

3-D pharmacophores in drug discovery

21 January 2018

1 reference

Pharmacophore modeling and applications in drug discovery: challenges and recent advances

21 January 2018

1 reference

Combining machine learning and pharmacophore-based interaction fingerprint for in silico screening.

21 January 2018

1 reference

Ultrafast shape recognition for similarity search in molecular databases

21 January 2018

1 reference

Ultrafast shape recognition: method and applications

21 January 2018

1 reference

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

21 January 2018

1 reference

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

21 January 2018

1 reference

A novel hybrid ultrafast shape descriptor method for use in virtual screening.

21 January 2018

1 reference

Complementing ultrafast shape recognition with an optical isomerism descriptor

21 January 2018

1 reference

Why do we need so many chemical similarity search methods?

21 January 2018

1 reference

21 January 2018

1 reference

The Chemistry Development Kit (CDK): an open-source Java library for Chemo- and Bioinformatics

21 January 2018

1 reference

Virtual Computational Chemistry Laboratory – Design and Description

21 January 2018

1 reference

Comparison of Automatic Three-Dimensional Model Builders Using 639 X-ray Structures

21 January 2018

1 reference

On Outliers and Activity Cliffs - Why QSAR Often Disappoints

21 January 2018

1 reference

Do structurally similar molecules have similar biological activity?

21 January 2018

1 reference

21 January 2018

1 reference

21 January 2018

1 reference

Relating protein pharmacology by ligand chemistry

21 January 2018

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Quantifying the relationships among drug classes

21 January 2018

1 reference

Toxicological relationships between proteins obtained from protein target predictions of large toxicity databases

21 January 2018

1 reference

Prediction of biological targets for compounds using multiple-category Bayesian models trained on chemogenomics databases.

21 January 2018

1 reference

Analysis of pharmacology data and the prediction of adverse drug reactions and off-target effects from chemical structure

21 January 2018

1 reference

Ligand-target prediction using Winnow and naive Bayesian algorithms and the implications of overall performance statistics

21 January 2018

1 reference

Chem-bioinformatics and QSAR: a review of QSAR lacking positive hydrophobic terms

21 January 2018

1 reference

Evaluation of human intestinal absorption data and subsequent derivation of a quantitative structure-activity relationship (QSAR) with the Abraham descriptors.

21 January 2018

1 reference

Melting point prediction employing k-nearest neighbor algorithms and genetic parameter optimization

21 January 2018

1 reference

Linear and nonlinear methods in modeling the aqueous solubility of organic compounds

21 January 2018

1 reference

Predicting aqueous solubility from structure

21 January 2018

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Recent progress in the computational prediction of aqueous solubility and absorption

21 January 2018

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Prediction of pH-dependent aqueous solubility of druglike molecules

21 January 2018

1 reference

Random forest models to predict aqueous solubility.

21 January 2018

1 reference

Novel methods for the prediction of logP, pK(a), and logD.

21 January 2018

1 reference

Application of ALOGPS to predict 1-octanol/water distribution coefficients, logP, and logD, of AstraZeneca in-house database

21 January 2018

1 reference

Why are some properties more difficult to predict than others? A study of QSPR models of solubility, melting point, and Log P.

21 January 2018

1 reference

Prediction of drug solubility by the general solubility equation (GSE).

21 January 2018

1 reference

Use of statistical and neural net approaches in predicting toxicity of chemicals.

21 January 2018

1 reference

Classification models for HERG inhibitors by counter-propagation neural networks

21 January 2018

1 reference

Development and validation of k-nearest-neighbor QSPR models of metabolic stability of drug candidates

21 January 2018

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Assessing different classification methods for virtual screening.

21 January 2018

1 reference

Identifying Important Risk Factors for Survival in Kidney Graft Failure Patients Using Random Survival Forests

21 January 2018

1 reference

Random forest: a classification and regression tool for compound classification and QSAR modeling

21 January 2018

1 reference

Chemoinformatics-based classification of prohibited substances employed for doping in sport.

21 January 2018

1 reference

Support vector machine implementations for classification & clustering

21 January 2018

1 reference

Assessing the accuracy of prediction algorithms for classification: an overview

21 January 2018

1 reference

Comparing two K-category assignments by a K-category correlation coefficient

21 January 2018

1 reference

Competitive learning with floating-gate circuits

21 January 2018

1 reference

Support vector machines for the estimation of aqueous solubility

21 January 2018

1 reference

Using support vector classification for SAR of fentanyl derivatives

21 January 2018

1 reference

Prediction of mutagenic toxicity by combination of Recursive Partitioning and Support Vector Machines.

21 January 2018

1 reference

hERG classification model based on a combination of support vector machine method and GRIND descriptors

21 January 2018

1 reference

Predicting phospholipidosis using machine learning

21 January 2018

1 reference

How to winnow actives from inactives: introducing molecular orthogonal sparse bigrams (MOSBs) and multiclass Winnow.

21 January 2018

1 reference

First-principles lattice energy calculation of urea and hexamine crystals by a combination of periodic DFT and MP2 two-body interaction energy calculations

21 January 2018

1 reference

Calculation of quantum-mechanical descriptors for QSPR at the DFT level: is it necessary?

21 January 2018

1 reference

Theoretical Study of the Reaction Mechanism of Streptomyces coelicolor Type II Dehydroquinase.

21 January 2018

1 reference

Insight into enzymatic C-F bond formation from QM and QM/MM calculations

21 January 2018

1 reference

Quantum mechanics/molecular mechanics investigation of the mechanism of phosphate transfer in human uridine-cytidine kinase 2.

21 January 2018

1 reference

MACiE (Mechanism, Annotation and Classification in Enzymes): novel tools for searching catalytic mechanisms

21 January 2018

1 reference

Findings of the challenge to predict aqueous solubility.

21 January 2018

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In silico prediction of drug solubility: 2. Free energy of solvation in pure melts.

21 January 2018

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In silico prediction of drug solubility. 3. Free energy of solvation in pure amorphous matter

21 January 2018

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A computational model for the prediction of aqueous solubility that includes crystal packing, intrinsic solubility, and ionization effects.

21 January 2018

1 reference

Prediction of aqueous solubility of drugs and pesticides with COSMO-RS.

21 January 2018

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Predicting intrinsic aqueous solubility by a thermodynamic cycle.

21 January 2018

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Prediction of the free energy of hydration of a challenging set of pesticide-like compounds

21 January 2018

1 reference

Prediction of SAMPL-1 hydration free energies using a continuum electrostatics-dispersion model

21 January 2018

1 reference

Predictions of hydration free energies from all-atom molecular dynamics simulations.

21 January 2018

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From crystal structure prediction to polymorph prediction: interpreting the crystal energy landscape

21 January 2018

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An accurate prediction of hydration free energies by combination of molecular integral equations theory with structural descriptors

21 January 2018

1 reference

EzCatDB: the Enzyme Catalytic-mechanism Database

21 January 2018

1 reference

Leveraging enzyme structure-function relationships for functional inference and experimental design: the structure-function linkage database

21 January 2018

1 reference

Biochemical modeling with Systems Biology Graphical Notation.

21 January 2018

1 reference

Study of pH-dependent solubility of organic bases. Revisit of Henderson-Hasselbalch relationship

21 January 2018

1 reference

Src family kinase inhibitor Saracatinib (AZD0530) impairs oxaliplatin uptake in colorectal cancer cells and blocks organic cation transporters

21 January 2018

1 reference

Computational toxicology: an overview of the sources of data and of modelling methods

21 January 2018

1 reference

Performance of SM6, SM8, and SMD on the SAMPL1 Test Set for the Prediction of Small-Molecule Solvation Free Energies

21 January 2018

1 reference

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

21 January 2018

1 reference

Modelling organic crystal structures using distributed multipole and polarizability-based model intermolecular potentials

21 January 2018

1 reference

6 October 2024

https://opencitations.net/index/api/v1/citations/10.1039/C004164E

Predicting protein-ligand binding affinities using novel geometrical descriptors and machine-learning methods.

1 reference

7 December 2024

https://opencitations.net/index/api/v1/citations/10.1021/CI034246+

A quantum mechanical/neural net model for boiling points with error estimation

1 reference

7 December 2024

https://opencitations.net/index/api/v1/citations/10.1021/CI0004614

1 reference

7 December 2024

https://opencitations.net/index/api/v1/citations/10.1021/CI0498719

Database searching for compounds with similar biological activity using short binary bit string representations of molecules

1 reference

7 December 2024

https://opencitations.net/index/api/v1/citations/10.1021/CI990308D

Molecular Descriptors Influencing Melting Point and Their Role in Classification of Solid Drugs

1 reference

7 December 2024

https://opencitations.net/index/api/v1/citations/10.1021/CI020280X

Identifiers

DOI

10.4155/FMC.11.11

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:21452981%20AND%20SRC:MED&resulttype=core&format=json

27 January 2020

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:21452981%20AND%20SRC:MED&resulttype=core&format=json