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In silico-1-1

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Monica Rivera
Monica Rivera

The document discusses an in silico primary screening of a drug database using a pharmacophore model in ZINCPharmer. The procedure involved running the pharmacophore model in ZINCPharmer, converting results to different file formats, uploading them to a high performance computer, and converting the file formats again. The results identified 681 hits in 1.204 seconds that fulfilled the requirements of the pharmacophore model. The screening helped precisely select compounds for further screening and could aid in drug discovery.

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Group 3 In-Silico Charlene Rivera Monica Rivera Omar Padr坦 John Mu単oz
Introduction What is In-Silico? Merriam-Webster definition: in or on a computer : done or produced by using computer software or simulation. What is ZINCPharmer? is an online interface for searching the purchasable compounds of the ZINC database using the Pharmer pharmacophore search technology
Primary screening: Filtering of drug database (Ligand Scout) Primary screening: Filtering of drug database Objective: Identification of compounds that fulfill requirements of pharmacophore model generation. What is needed: 1. Pharmacophore Model 2. Access to ZINCPharmer 3. Drug Database
Procedure 1. Run the Pharmacophore Model in ZINCPharmer 2. Conversion of results from .sdf to .mol2 3. Upload the Results to server (NanoBio) in UPR-Hight Performance Computer Facility (HPCf) using CyberDuck. 4. Connect to NanoBio in UPR-High Performance Computer Facility (HPCf) 5. Conversion of Results
In silico-1-1
Results 681 hits in 1.204 seconds
In silico-1-1
In silico-1-1
In silico-1-1
In silico-1-1
Conclusions At the end of the filtering procedures, compounds that would possibly fulfill the pharmacophore model requirements were identified 681 hits in 1.204 seconds were identified as a result of the first screening Each screening served as a filtrate to each of the compounds that were selected It is very useful because of the precise selection of compounds to be used on a second screening process
Conclusions To identify specific chemical groups would lead to a more precise search of potential lead compounds Screening processes help scientists on the discovery of new drugs, and therapies against several diseases related to drug effects on the human body
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In silico-1-1

  • 1. Group 3 In-Silico Charlene Rivera Monica Rivera Omar Padr坦 John Mu単oz
  • 2. Introduction What is In-Silico? Merriam-Webster definition: in or on a computer : done or produced by using computer software or simulation. What is ZINCPharmer? is an online interface for searching the purchasable compounds of the ZINC database using the Pharmer pharmacophore search technology
  • 3. Primary screening: Filtering of drug database (Ligand Scout) Primary screening: Filtering of drug database Objective: Identification of compounds that fulfill requirements of pharmacophore model generation. What is needed: 1. Pharmacophore Model 2. Access to ZINCPharmer 3. Drug Database
  • 4. Procedure 1. Run the Pharmacophore Model in ZINCPharmer 2. Conversion of results from .sdf to .mol2 3. Upload the Results to server (NanoBio) in UPR-Hight Performance Computer Facility (HPCf) using CyberDuck. 4. Connect to NanoBio in UPR-High Performance Computer Facility (HPCf) 5. Conversion of Results
  • 6. Results 681 hits in 1.204 seconds
  • 11. Conclusions At the end of the filtering procedures, compounds that would possibly fulfill the pharmacophore model requirements were identified 681 hits in 1.204 seconds were identified as a result of the first screening Each screening served as a filtrate to each of the compounds that were selected It is very useful because of the precise selection of compounds to be used on a second screening process
  • 12. Conclusions To identify specific chemical groups would lead to a more precise search of potential lead compounds Screening processes help scientists on the discovery of new drugs, and therapies against several diseases related to drug effects on the human body