Cheminformatics

Over the past few years, chem/bioinformatics have rapidly evolved, it is increasingly recognized that combining and integrating these approaches is crucial for their successful application in drug discovery. The followings are listing the inhouse software which eveloping for chem/bioinformatics at the CAMD research center.

ADME/Tox virtual screening

http://preadme.bmdrc.org

[ in silico ADME/Tox schematic diagram ]

• Molecular descriptors for ADME/Tox prediction. (water solubility, logP, logD, pKa, polar surface area, polarizability, refractivity, No. H-bond acceptors and donors, Kier & Hall topological descriptors, solvation free energy density descriptors, etc.)
• Absorption prediction (Caco-2 cell, Madin-Darby canine kindey cell, bloodbrain barrier, human intestinal absorption, skin permeability, protein binding)
• Metabolism prediction (structure lability, Cytochrom P450s induction, inhibition)
• Toxicity prediction (Rat oral LD50, mutagenicity, Chronic LOAEL)
• Drug-likeness prediction (Lipinski s rule (rule of 5), Leadlike rule, Bioavailability(Blood level)

[ PreADME web-based application ]

Library Design

• Molecular descriptors for Combi. Chem. and HTS library design (fast topological descriptors : Kier & Hall descriptors, information contents, E-state keys and diverse fingerprint keys, BCUT values )
• Statistics modules development ( Multiple linear regression, Genetic algorithm, Artificial neural network, principal component analysis, partial least square method)
• 2D, 3D fingerprint key design (2D similarity, classification of atomic types, pharmacophore definition)
• Library selection rule (considering molecular diversity, ADME/Tox, reagents cost, deconvolution)

Chemical Databases

http://chemdb.kisti.re.kr

[ chemical database for drug design ]

• Contains 0.9 million 2D and 3D chemical structures
• 2D Chemical Structures
• 3D Chemical Structures calculated by various ForceFields method : MM2, MM3, CFF, MMFF, CORINA
• Property Database
  chemical / physical data, toxicity data, activity data and references
• 2D Descriptor
  Database Connectivity Index, Valence Connectivity Index, calculated logP, calculated molar Refractivity, H bond acceptors, H bond donors
• 3D Descriptor Database
  Surface area, Volume, Dipole Moment, Moment of inertia, HOMO energy, LOMO energy

  Chemical Database Search

  • Text Search by Chemical name, Formula, CAS-RN
  • Scalar Search by Mw, Surface, Volume
  • 2D Exact Structure Search
  • 2D Substructure Search
  • Similarity Search by 2D Descriptors
  • Similarity Search by 3D Descriptors

CBI team Hompage

:: Go To CBI team pages