User Guide
Tutorial
LeDock | LeFrag | LeWater | Virtual Screen
Software
LeDock:Linux_x86_64 | Mac | Windows
LePro:Linux_x86_64 | Mac
LeWater: Linux_x86_64 | Mac
LeFrag:Linux_x86_64 | Mac
Scripts
QueryDB
To filter compounds by physicochemical properties and/or SMARTS-defined functional groups (e.g., PAINS motif), and/or perform substructure(s) search
ledock_anal
To generate a list of docking energy and ligand efficiency from high throughput virtual screening
dok2mol2
To retrieve a specified docking pose in the Mol2 format
VMD plugin for LeWater
To generate an input file for LeWater
ClusterByMCS
To cluster compounds by Maximum Common Substructure (MCS) for the analysis of HTS or SAR
Library
- Kinase Hinge-Binding Fragments
Generated from kinase inhibitors accumulated in ChEMBL (Bioorg Med Chem Lett 2015, 25, 2372) - Fragment Library
Generated from bioactive molecules accumulated in ChEMBL (Bioorg Med Chem Lett 2016, 26, 3594)
SOFTWARE COPYRIGHT NOTICE AND DISCLAIMER
All Rights Reserved
IN NO EVENT SHALL THE AUTHOR BE LIABLE TO ANY PARTY FOR DIRECT, INDIRECT, SPECIAL, INCIDENTAL, OR CONSEQUENTIAL DAMAGES, INCLUDING LOST PROFITS, ARISING OUT OF THE USE OF THIS SOFTWARE AND ITS DOCUMENTATION, EVEN IF THE AUTHOR HAS BEEN ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
THE AUTHOR SPECIFICALLY DISCLAIMS ANY WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE. THE SOFTWARE AND ACCOMPANYING DOCUMENTATION, IF ANY, PROVIDED HEREUNDER IS PROVIDED "AS IS". THE AUTHOR HAS NO OBLIGATION TO PROVIDE MAINTENANCE, SUPPORT, UPDATES, ENHANCEMENTS, OR MODIFICATIONS.