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Three controversial topics will be discussed. On each I have something new to say and hope to provoke discussion. My topics are: medicinal chemistry due diligence; ligand selectivity and ligand efficiency; and the chemistry of the NIH Molecular Probes. I will explain why examining the literature SAR on a new lead has value even if the pre-existing chemistry literature is in a biology area totally unrelated to the current biology interest. I will explain how differences in the language of medicinal chemistry and chemical biology in a blog post led me to some interesting insights on ligand efficiency and selectivity. Finally, I will detail the story of my hunting down the chemistry of 308 NIH Molecular Library probes. And how I discovered an NIH summary spreadsheet deeply buried and hidden in an NIH website and how my hunt led me to change my ideas on what a legal non-expert should do with respect to freedom to operate early in a chemical biology - drug discovery project.
Lipinski embo chemical biology heidelberg 2014
Lipinski embo chemical biology heidelberg 2014
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NIEHS Superfund Research Program Annual Meeting, Puerto Rico, November 18, 2015
Big Data as a Catalyst for Collaboration & Innovation
Big Data as a Catalyst for Collaboration & Innovation
Philip Bourne
Mel Reichman, senior investigator and director of the LIMR Chemical Genomics Center at the Lankenau Institute for Medical Research presents at the chemistry department at Drexel University on November 12, 2009. Modern drug discovery by high-throughput screening (HTS) begins with testing hundreds of thousands of compounds in biological assays. The confirmed hit rate for typical HTS is less than 0.5%; therefore, 99.5% of the costs of HTS are for generating null data. Orthogonal convolution of compound libraries (OCL) is 500% more efficient than present HTS practice. The OCL method combines 10 compounds per well. An advantage of this method is that each compound is represented twice in two separately arrayed pools. The potential for the approach to better enable academic centers of excellence to validate medicinally relevant biological targets is discussed.
Mel Reichman on Pool Shark’s Cues for More Efficient Drug Discovery
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Jean-Claude Bradley
“Medicinal Chemistry Due Diligence: Computational Predictions of an Expert’s Evaluation of the NIH Chemical Probes”, a paper presented elsewhere at this meeting is the starting point of my story. Colleagues at Collaborative Drug Discovery were eager to see if they could mimic my medicinal chemistry evaluation of the NIH’s 308 Molecular Library Probes. As background, I had been part of a crowd-sourcing evaluation of the probes in 1969 when there were just 64 probes. In initially compiling the data which would eventually reside in machine readable form I discovered a hidden NIH spreadsheet with about two thirds of some of the data I needed. In getting the remaining data I discovered the near non-existent communication between the public world of PubChem and the proprietary world of ACS’s CAS SciFinder©. I rethought my ideas on what a drug discovery team should do when exploring freedom to operate on a new lead. I found a data dump of 5000 compounds into a US patent application from an HTS assay on the NIH’s Molecular Library compounds. I am fairly sure this led to unexpected intellectual property results for a lot of academic labs. Working on our initial computational paper I had the opportunity to put some of my favorite ideas into a second commentary-like paper with idea input from new collaborators. Ideas (especially mine) can be dangerous. What really constitutes prior art? Can disclosing too much data be a problem? Why do medicinal chemists tend to repeat the same motifs in their syntheses? What really is medicinal chemistry due diligence and how does it differ from what a biologist would do? How does medicinal chemistry due diligence tie in with target and ligand network maps and with evolution?
Lipinski in silico drug discovery durham nc 2014
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Efruzhu cancer carci̇nogenesi̇s theory laws 16
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Three controversial topics will be discussed. On each I have something new to say and hope to provoke discussion. My topics are: medicinal chemistry due diligence; ligand selectivity and ligand efficiency; and the chemistry of the NIH Molecular Probes. I will explain why examining the literature SAR on a new lead has value even if the pre-existing chemistry literature is in a biology area totally unrelated to the current biology interest. I will explain how differences in the language of medicinal chemistry and chemical biology in a blog post led me to some interesting insights on ligand efficiency and selectivity. Finally, I will detail the story of my hunting down the chemistry of 308 NIH Molecular Library probes. And how I discovered an NIH summary spreadsheet deeply buried and hidden in an NIH website and how my hunt led me to change my ideas on what a legal non-expert should do with respect to freedom to operate early in a chemical biology - drug discovery project.
Lipinski embo chemical biology heidelberg 2014
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Christopher Lipinski
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NIEHS Superfund Research Program Annual Meeting, Puerto Rico, November 18, 2015
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Philip Bourne
Mel Reichman, senior investigator and director of the LIMR Chemical Genomics Center at the Lankenau Institute for Medical Research presents at the chemistry department at Drexel University on November 12, 2009. Modern drug discovery by high-throughput screening (HTS) begins with testing hundreds of thousands of compounds in biological assays. The confirmed hit rate for typical HTS is less than 0.5%; therefore, 99.5% of the costs of HTS are for generating null data. Orthogonal convolution of compound libraries (OCL) is 500% more efficient than present HTS practice. The OCL method combines 10 compounds per well. An advantage of this method is that each compound is represented twice in two separately arrayed pools. The potential for the approach to better enable academic centers of excellence to validate medicinally relevant biological targets is discussed.
Mel Reichman on Pool Shark’s Cues for More Efficient Drug Discovery
Mel Reichman on Pool Shark’s Cues for More Efficient Drug Discovery
Jean-Claude Bradley
“Medicinal Chemistry Due Diligence: Computational Predictions of an Expert’s Evaluation of the NIH Chemical Probes”, a paper presented elsewhere at this meeting is the starting point of my story. Colleagues at Collaborative Drug Discovery were eager to see if they could mimic my medicinal chemistry evaluation of the NIH’s 308 Molecular Library Probes. As background, I had been part of a crowd-sourcing evaluation of the probes in 1969 when there were just 64 probes. In initially compiling the data which would eventually reside in machine readable form I discovered a hidden NIH spreadsheet with about two thirds of some of the data I needed. In getting the remaining data I discovered the near non-existent communication between the public world of PubChem and the proprietary world of ACS’s CAS SciFinder©. I rethought my ideas on what a drug discovery team should do when exploring freedom to operate on a new lead. I found a data dump of 5000 compounds into a US patent application from an HTS assay on the NIH’s Molecular Library compounds. I am fairly sure this led to unexpected intellectual property results for a lot of academic labs. Working on our initial computational paper I had the opportunity to put some of my favorite ideas into a second commentary-like paper with idea input from new collaborators. Ideas (especially mine) can be dangerous. What really constitutes prior art? Can disclosing too much data be a problem? Why do medicinal chemists tend to repeat the same motifs in their syntheses? What really is medicinal chemistry due diligence and how does it differ from what a biologist would do? How does medicinal chemistry due diligence tie in with target and ligand network maps and with evolution?
Lipinski in silico drug discovery durham nc 2014
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Efruzhu cancer carci̇nogenesi̇s theory laws 16
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PHİLOSOPHER EFRUZHU PHRMP
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PHİLOSOPHER EFRUZHU PHRMP
1. APEX DEGREE MEDICAL PHILOSOPHER EFRUZHU1 PHRMP "HOLY COLLISION" THEORYEM NCY. TCY ®© INSTEAD OF BIG BANG THEORY https://essafihucancertrea.wixsite.com/universalspaceallahu … https://www.flickr.com/photos/efruzhucancerfinished/ … THE BIG BANG THEORY AND THE EVOLUTIONARY THEORY THE END COMPLETELY FINISHED
New holy collision 99999999
New holy collision 99999999
PHİLOSOPHER EFRUZHU PHRMP
1. APEX DEGREE MEDICAL PHILOSOPHER EFRUZHU1 PHRMP "HOLY COLLISION" THEORYEM NCY. TCY ®© INSTEAD OF BIG BANG THEORY https://essafihucancertrea.wixsite.com/universalspaceallahu … https://www.flickr.com/photos/efruzhucancerfinished/ … THE BIG BANG THEORY AND THE EVOLUTIONARY THEORY THE END COMPLETELY FINISHED
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