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Biological Research
Girinath G. Pillai, PhD
Nyro Research Foundation
Zastra Innovations
Source:
Identifies the atoms present and how they are connected by bonds.
Abou-Gharbia et al, JMC 2013, dx.doi.org/10.1021/jm401564r
11-11-2018 11:31 Girinath, Zastra Innovations 2017 Slide 4 of 58
Digital Representations
➤ How do we communicate structural information between humans and the
computer?
– Line notations, e.g. Wiswesser Line Notation (and later SMILES)
Source:
Abou-Gharbia et al, JMC 2013, dx.doi.org/10.1021/jm401564r
11-11-2018 11:31 Girinath, Zastra Innovations 2017 Slide 5 of 58
Chemical - File Formats
➤ .mol
➤ .mol2
➤ .sd / sdf
➤ .pdb
➤ .skc/.cdx/.mrv/…
➤ .smi CCCC
➤ Substructure search
➤ Find all structures that contain the substructure?
➤ Similarity search
➤ Find structures that are similar to this one
Source:
Property 2
Solubility
Metabolic
➤ Quickly identify situations when stability
Potency
Safety
➤Fail fast, fail cheap
➤Only when confident Absorption
Property 2
➤Avoid missed opportunities Solubility
Metabolic
stability
Source :
M.D. Segall (2012) Curr. Pharm. Des. 18(9) pp. 1292-1310 Property 1
No good drug
11-11-2018 11:31 Girinath, Nyro Research Foundation 2018 Slide 44 of 58
Drug Development Process
Drug Discovery
Drug Development
➤ Email : gpillai@zastrain.com
➤ Phone: 94483 67493
➤ Web : www.zastrain.com
➤ Inviting Programmers who can
code QSAR models and web portal