Posts by Peter Jarowski

Quantum is Cleaner – Conformational Analysis in Ligand-based Drug Design

Drug discoverers require high throughput technology in both experimental and computational (virtual) library screening workflows to offset the extreme complexity in designing and testing new drug candidates. For the latter, the technological landscape is dominated by informatics and classical physics (mechanics) modelling using empirical force fields (FF). While force field accuracy has steadily improved over…

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The Power of Cloud Computing

We at ChemAlive recently launched our first software module called ConstruQt. It is a high throughput quantum chemistry software that scales on the cloud. When Laetitia and I began building this software in 2015,we used a 16 core Dell Server in L’s living room. In the summer she would complain it was too hot. Our…

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Can Quantum Chemistry Predict, or Just Explain?

  Can Quantum Chemistry Predict, or Just Explain? Within academic research, quantum chemistry has become a well-established tool and its application an increasingly expected standard analysis for organic chemistry publications focused on small molecules. Akin to providing the NMR or IR spectrum, quantum chemical analysis, especially using density functional theory, is now de rigour in…

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ConstruQt White Paper

ConstruQt – a Reliable Molecular Structure Predictor Since August Kekulé’s proposal for the tetrahedral configuration of carbon or his more famous realization that benzene was a cyclic molecule, a snake biting its tale, molecular structure has been the leading consideration for the design of new molecules as drugs or performance materials. For the former, it…

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High Throughput Quantum Chemistry

High Throughput Quantum Chemistry for Drug Discovery –  Towards Reaction Screening In the domain of drug discovery, there can be a world of difference between a computer generated hit compound, which is predicted to bind well to a drug target and what can be reliable synthesized at scale, or indeed synthesized at all. This discrepancy…

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