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VolSurf+ specifications


Unique identifier OMICS_16037
Name VolSurf+
Software type Package/Module
Interface Graphical user interface
Restrictions to use License purchase required
Operating system Unix/Linux, Mac OS, Windows
Computer skills Medium
Version 1.0.7
Stability Stable
Maintained Yes


No version available


  • person_outline Gabriele Cruciani

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VolSurf+ citations


Comparing structural and transcriptional drug networks reveals signatures of drug activity and toxicity in transcriptional responses

NPJ Syst Biol Appl
PMCID: 5572457
PMID: 28861278
DOI: 10.1038/s41540-017-0022-3

[…] Starting from the three-dimensional (3D) coordinates multi-SDF file, each structure was the imported in the Volsurf+ v.1.5 software normalizing their protonation state at pH 7.4. A set of 128 physicochemical and pharmacokinetic descriptors were calculated using Volsurf+ v. 1.5, using a grid spatial resoluti […]


ADME Space: a new tool for medicinal chemists to explore ADME properties

Sci Rep
PMCID: 5527008
PMID: 28743970
DOI: 10.1038/s41598-017-06692-0

[…] D structures (sdf format) with the software Marvin v6.2.1. Successively, the program MoKa, was used to generate the most abundant tautomer and protomer at pH 7.4 for each structure.With the software VolSurf+ we imported the molecular structures and created the X-matrix of molecular descriptors (detailed elsewhere)–, which underwent the supervised classification procedures described below.For all […]


Modeling from Theory and Modeling from Data: Complementary or Alternative Approaches? The Case of Ionic Liquids

PMCID: 5288763
PMID: 28168154
DOI: 10.1002/open.201600119

[…] situation is of limited use for experimentalists.In our previous work, specific in silico structural descriptors for both cationic and anionic counterparts of ILs were recently developed by using the VolSurf+ approach and related to IL properties by using a unique correlation tool, partial least squares (PLS), which provides multiparameter equations with no possibility of collinearity because the […]


A Rational Approach for the Identification of Non Hydroxamate HDAC6 Selective Inhibitors

Sci Rep
PMCID: 4941420
PMID: 27404291
DOI: 10.1038/srep29086

[…] tro testing. 26 compounds with structural diversity at the potential ZBG were also selected, making a total of 40 candidate compounds (). Their solubility was predicted using a PCA analysis using the VolSurf+ software. The 40 molecules were projected in the solubility Volsurf+ model, and appeared to be in the same range as the 93 HDAC inhibitors characterizing the HDAC ChEMBL dataset (). […]


A broad analysis of resistance development in the malaria parasite

Nat Commun
PMCID: 4912613
PMID: 27301419
DOI: 10.1038/ncomms11901

[…] d in this study: killing rate, toxicity and EC50 at three different stages of parasite development; (2) 51 physicochemical descriptors obtained with QikProp software and 129 descriptors obtained with VolSurf+ (ref. ); and (3) 2,694 extended-connectivity fingerprints that encode circular substructures with a bond diameter of 10, generated by ChemAxon software (ChemAxon, Kft.); and (4) 194 hierarchi […]


Trypanothione Reductase: A Target Protein for a Combined In Vitro and In Silico Screening Approach

PLoS Negl Trop Dis
PMCID: 4456413
PMID: 26042772
DOI: 10.1371/journal.pntd.0003773
call_split See protocol

[…] ADME parameters and physicochemical properties were calculated and predicted for the four nanomolar inhibitors and chlorhexidine by using the software packages Pipeline Pilot by Accelrys [] and Volsurf+ by Molecular Discovery []. The measured properties cover standard descriptors like number of H-bond donors and acceptors, number of rotatable bonds, molecular weight, logP and PSA but also AD […]


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VolSurf+ institution(s)
Molecular Discovery, Borehamwood, Hertfordshire, UK

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