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LeadIt specifications


Unique identifier OMICS_20183
Name LeadIt
Software type Application/Script
Interface Command line interface, Graphical user interface
Restrictions to use None
Operating system Unix/Linux, Mac OS, Windows
Computer skills Medium
Version 2.3.0
Stability Stable
Registration required Yes
Maintained Yes


  • FlexSIS
  • FlexX
  • ReCore


No version available


  • person_outline Matthias Rarey
  • person_outline Tobias Lippert

Publications for LeadIt

LeadIt citations


A Novel Dual HDAC6 and Tubulin Inhibitor, MPT0B451, Displays Anti tumor Ability in Human Cancer Cells in Vitro and in Vivo

Front Pharmacol
PMCID: 5859083
PMID: 29593536
DOI: 10.3389/fphar.2018.00205
call_split See protocol

[…] The co-crystallized structures of the tubulin (PDB ID: 4O2B) and HDAC6 (PDB ID: 5EDU) were retrieved from the RCSB PDB () website and prepared using LeadIT (). All potential water molecules were removed from the binding sites. The co-crystallized ligands colchicine and Trichostatin A were selected for determining binding sites of tubulin and HDAC6 […]


In silico screening for human norovirus antivirals reveals a novel non nucleoside inhibitor of the viral polymerase

Sci Rep
PMCID: 5841303
PMID: 29515206
DOI: 10.1038/s41598-018-22303-y

[…] delling studies were performed on a Viglen Genie Intel®CoreTM i7-3770 vPro [email protected] 3.40 GHz × 8 running Ubuntu 14.04. Molecular Operating Environment (MOE) 2015.10, Maestro (Schrödinger Release 2017–1), LeadIT (version 2.1.8), OpenEye Scientific Software and PLANTS were used as molecular modelling software. Pharmacophoric filters were created within MOE choosing the PCH (polar-charged-hydrophobic) sc […]


Glucansucrase (mutant) enzymes from Lactobacillus reuteri 180 efficiently transglucosylate Stevia component rebaudioside A, resulting in a superior taste

Sci Rep
PMCID: 5784128
PMID: 29367749
DOI: 10.1038/s41598-018-19622-5
call_split See protocol

[…] The X-ray crystal structure of Gtf180-ΔN complexed with maltose (PDB code: 3KLL) was used for docking by using LeadIT 2.1.8 from BiosolveIT. The acceptor binding site was defined by manual selection and included the following amino acid residues: 935–941, 944, 964–968, 975–983, 985, 1023–1032, 1035, 1061–1069, […]


Very Late Pathological Responses to Cobalt–Chromium Everolimus‐Eluting, Stainless Steel Sirolimus‐Eluting, and Cobalt–Chromium Bare Metal Stents in Humans

PMCID: 5721792
PMID: 29150493
DOI: 10.1161/JAHA.117.007244

[…] t Vascular, ART, BioSensors International, Biotronik, Boston Scientific, Celonova, Claret Medical, Cook Medical, Cordis, Edwards Lifescience, Medtronic, MicroPort, MicroVention, Celonova, OrbusNeich, ReCore, SINO Medical Technology, Spectranetics, Surmodics, Terumo Corporation, W.L. Gore and Xeltis. Virmani has received honoraria from 480 Biomedical, Abbott Vascular, Boston Scientific, Cook Medica […]


Crystal structures of the mitochondrial deacylase Sirtuin 4 reveal isoform specific acyl recognition and regulation features

Nat Commun
PMCID: 5686155
PMID: 29138502
DOI: 10.1038/s41467-017-01701-2

[…] xSirt4/ADPr complex. Models were built and validated using Coot and structure figures were generated with PyMol (Schrödinger, LLC). Docking of Lipoyl-Lys in the xSirt4/ADPr active-site was done with LeadIT (BiosolveIT GmbH, Sankt Augustin, Germany). […]


Microwave assisted synthesis and antitumor evaluation of a new series of thiazolylcoumarin derivatives

PMCID: 5735336
PMID: 29285008
DOI: 10.17179/excli2017-208

[…] and 5r are shown in Figures 5B and 6B, respectively. The proposed pharmacophore of HDAC8 revealed that hydrophobic forces represent the major contributing interaction with the compounds, accordingly, LeadIT program was utilized to examine the hydrophobic interaction of the active analogs with the target receptor (Stahl and Rarey, 2001[]). The lipophilic area of each compound exposed toward HDAC8 d […]


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LeadIt institution(s)
Center for Bioinformatics, Hamburg, Germany
LeadIt funding source(s)
Supported by BioSolveIT GmbH.

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