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MedChem Studio specifications


Unique identifier OMICS_16039
Name MedChem Studio
Software type Package/Module
Interface Graphical user interface
Restrictions to use License purchase required
Operating system Unix/Linux
Computer skills Medium
Stability Stable
Maintained Yes


No version available


  • person_outline DDDPlus Team

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MedChem Studio citations


Network pharmacology based identification of key pharmacological pathways of Yin–Huang–Qing–Fei capsule acting on chronic bronchitis

PMCID: 5191847
PMID: 28053519
DOI: 10.2147/COPD.S121079

[…] e corresponding candidate targets, known drugs were collected with similar structures to these compounds and their experimentally validated interactions with the corresponding candidate targets using Medchem Studio. As drugs with similar structures often possess similar functions, the regulatory effects of compounds on candidate effectors of YHQFC may be similar to those of the corresponding simil […]


Building a virtual ligand screening pipeline using free software: a survey

Brief Bioinform
PMCID: 4793892
PMID: 26094053
DOI: 10.1093/bib/bbv037

[…] res from a library, making it more compact while retaining a wide coverage of diverse molecules. Relevant tools for compound library design include Tripos Diverse Solution, Accelrys Discovery Studio, Medchem Studio, ilib diverse and the open-source software ChemT []. Finally, fast methods to predict bioavailability and toxicity properties of small molecules (see corresponding section on ADMETox fi […]


Selective Small Molecule Compounds Increase BMP 2 Responsiveness by Inhibiting Smurf1 mediated Smad1/5 Degradation

Sci Rep
PMCID: 4021816
PMID: 24828823
DOI: 10.1038/srep04965
call_split See protocol

[…] ted simultaneously after these procedures. The docking conformation of each ligand and the pocket was visualized by CheVi (SimBioSys Inc. Canada). The chemical skeleton clustering was performed using MedChem Studio (Simulations Plus Inc. USA). […]


A High Throughput Screen against Pantothenate Synthetase (PanC) Identifies 3 Biphenyl 4 Cyanopyrrole 2 Carboxylic Acids as a New Class of Inhibitor with Activity against Mycobacterium tuberculosis

PLoS One
PMCID: 3820577
PMID: 24244263
DOI: 10.1371/journal.pone.0072786

[…] inct classes of compounds; three compounds belonged to the same class. Analog retrieval was performed by chemical fingerprint similarity search and supplemented by substructure searches of identified MedChem Studio scaffold (C2) (Simulation Plus Inc.). This resulted in an additional 78 compounds that were assayed. Of the 300 compounds run against the secondary assays 27 compounds were positive in […]


A Computational Drug Target Network for Yuanhu Zhitong Prescription

PMCID: 3665234
PMID: 23762151
DOI: 10.1155/2013/658531

[…] Drug data of 1447 FDA-approved drugs were collected from DrugBank database (, accessed on 2011.10.16). MedChem Studio (MedChem Studio, 3.0; Simulations Plus, Inc., Lancaster, CA, 2012.) could be powerful to quickly identify all molecules that are structurally similar to a reference molecule of interest […]


A High Throughput Screen To Identify Inhibitors of ATP Homeostasis in Non replicating Mycobacterium tuberculosis

ACS Chem Biol
PMCID: 3401038
PMID: 22500615
DOI: 10.1021/cb2004884

[…] ts had cLogP of less than 5, 135 hits had less than 10 HBA, and all 140 hits had less than 5 HBD (Table 1 in ). Most of the hits followed Lipinsky’s rule of 5.The 140 hits were further clustered with MedChem Studio to identify common structure elements among this diverse set of structures. Compounds were grouped into 32 clusters and 8 singletons. Table 1 in summarizes the in vitro anti-TB activit […]

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MedChem Studio institution(s)
Simulations Plus, Inc., Lancaster, CA, USA

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