Add to ORKGIn this work, marketed drug compounds (or known drug space) were used as a metric to test the principles of eliminating parent structures of the nitrenium ion (aryl-amine/nitro compounds) as well as sulphur and halogen containing molecules from screening compound collections. Molecules containing such moieties and/or atoms have biological and physiochemical properties, which possibly make them less attractive as leads in drug development. It was found that precursors to the nitrenium ion were relatively abundant in known drug space at 14%. Thus, their simple elimination from drug-like chemical space is not advisable. Interestingly, the mutagenic potential of the nitrenium ions is linked to their stability and quantum mechanical calculations...
Most drug discovery programs today originate by selection of 'hit' molecules resulting from assays a...
Background: The current approach to screen for drug-like molecules is to sieve for molecules with bi...
Despite over a century of applying organic synthesis to the search for drugs, we are still far from ...
The screening of a reduced yet diverse and synthesizable region of the chemical space is a critical ...
The concept of "pharmacological space" provides a theoretical framework for navigating the apparentl...
Drug, molecules consist of a few tens of atoms connected by covalent bonds. Haw many such molecules ...
The screening of a reduced yet diverse and synthesizable region of the chemical space is a critical ...
The chemical universe containing organic molecules within a reasonable molecular weight is vast and ...
The chemical space is the ensemble of all possible molecules, which is believed to contain at least ...
Over the past decade one can observe a scientific revolution taking place resulting in an explosion ...
As part of our endeavor to enhance survival of natural product derived drug candidates and to guide ...
By usingMulliken andNatural BondOrbital (NBO)methods based on the density functional theory (DFT), p...
The goal of this paper is to estimate the number of realistic drug-like molecules which could ever b...
The ability to efficiently synthesize desired compounds can be a limiting factor for chemical space ...
Chemical space is basically infinite, and comprises all molecules that could possibly exist. Intelli...
Most drug discovery programs today originate by selection of 'hit' molecules resulting from assays a...
Background: The current approach to screen for drug-like molecules is to sieve for molecules with bi...
Despite over a century of applying organic synthesis to the search for drugs, we are still far from ...
The screening of a reduced yet diverse and synthesizable region of the chemical space is a critical ...
The concept of "pharmacological space" provides a theoretical framework for navigating the apparentl...
Drug, molecules consist of a few tens of atoms connected by covalent bonds. Haw many such molecules ...
The screening of a reduced yet diverse and synthesizable region of the chemical space is a critical ...
The chemical universe containing organic molecules within a reasonable molecular weight is vast and ...
The chemical space is the ensemble of all possible molecules, which is believed to contain at least ...
Over the past decade one can observe a scientific revolution taking place resulting in an explosion ...
As part of our endeavor to enhance survival of natural product derived drug candidates and to guide ...
By usingMulliken andNatural BondOrbital (NBO)methods based on the density functional theory (DFT), p...
The goal of this paper is to estimate the number of realistic drug-like molecules which could ever b...
The ability to efficiently synthesize desired compounds can be a limiting factor for chemical space ...
Chemical space is basically infinite, and comprises all molecules that could possibly exist. Intelli...
Most drug discovery programs today originate by selection of 'hit' molecules resulting from assays a...
Background: The current approach to screen for drug-like molecules is to sieve for molecules with bi...
Despite over a century of applying organic synthesis to the search for drugs, we are still far from ...