Chemical space
Sampling reactive pathways with random walks in chemical space : applications to molecular dissociation and catalysis
... the chemical connectivity of the initial and final configurations is defined in terms of mathematical graphs, and a random walk in the space of allowed chemical graphs is employed to allow ...
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Navigating the chemical space of dipeptidyl peptidase-4 inhibitors
... the chemical space of inhibitors of dipeptidyl peptidase-4 (DPP4), which is a potential therapeutic protein target for the treatment of diabetes ...and chemical fragment analysis was also performed ...
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Design of chemical space networks incorporating compound distance relationships
... We have introduced an approach to incorporate compound distance relationships into CSNs that are coordinate-free represen- tations of chemical space. For this purpose, the KK algorithm was adapted, which ...
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Web-based 3D-visualization of the DrugBank chemical space
... make chemical space easier to inspect, we recently reported an interactive Java Applet representing databases of molecules as color-coded maps produced by projec- tion of high-dimensional property spaces, ...
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Lost in chemical space? Maps to support organometallic catalysis
... components (PCs). These are linear combinations of the original descriptors, with coefficients determined by a constrained optimisation process, designed to capture as much of the variation in the data set as possible in ...
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Embarking on a Chemical Space Odyssey
... The chemical space explored in drug discovery programmes is restricted by a narrow reaction toolkit, and the frequent failure of even these reactions with polar and functionalised ...
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Expanding the fragrance chemical space for virtual screening
... fragrance chemical space Visualization and understanding of implicit features of high-dimensional property spaces often require use of dimensionality reduction techniques, which project the data on a 2D ...
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Expansion of chemical space for collaborative lead generation and drug discovery: the European Lead Factory Perspective
... A strong focus of the ELF chemistry con- sortium is to populate areas of chemical space that are not directly accessible from commer- cial sources or the scientific literature. Thus, no structural overlap ...
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Druggable chemical space and enumerative combinatorics
... drug space (Figure 2), despite starting with a single carbon atom as the core and using only ten simple ...possible chemical space, but to generate virtual compounds that could serve as the starting ...
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A physicochemical descriptor-based scoring scheme for effective and rapid filtering of kinase-like chemical space
... closed chemical substance information and currently contains more than 55 million organic and inorganic ...the Chemical Structure Lookup Service (CSLS) [7], with around 46 million unique compounds, Pub- ...
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Feature optimization in high dimensional chemical space: statistical and data mining solutions
... out by Eli Lilly MedChem analysis that showed the mol- ecules obtained were in agreement with experimentally derived medicinal chemistry rules. The chemical struc- tures of selected compounds are given in ...
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Expanding the chemical space for natural products by Aspergillus-Streptomyces co-cultivation and biotransformation
... jected to statistical analysis. An unsupervised principal component analysis (PCA) revealed clustering of the samples in three groups, indicating that the co-culture fingerprints did not overlap with the two ...
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Enhanced process development using automated continuous reactors by self optimisation algorithms and statistical empirical modelling
... was optimised directly at the mesoscale to produce 0.24 kg/day of the desired benzylideneacetone, 3. Through the development of a variable wavelength HPLC method, all organic species of interest could be quantified ...
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A Two-Step Synthesis of 2-Spiropiperidines
... value to molecules, where the lower the value, the more lead- like the molecule is. Penalties are applied to a molecule’s LLAMA score if the molecule has >1 aromatic rings or functional groups which are deemed too ...
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Towards designer organelles by subverting the peroxisomal import pathway
... The chemical space that can be covered by all possible variants of the receptor and signal sequence is vast e.g., combined randomization of the two C-terminal PTS1 residues and just six [r] ...
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BIOFACQUIM: A Mexican compound database of natural products
... are very similar to drugs based on: physicochemical properties (PCA) and structural fingerprints (t-SNE).. Visual representation of the chemical space of BIOFACQUIM compared with: a) All[r] ...
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Enhanced process development using automated continuous reactors by self-optimisation algorithms and statistical empirical modelling
... benzylideneacetone, 3. Through the development of a variable wavelength HPLC method, all organic species of interest could be quantified within their respective linear detection limits. With the data obtained from the ...
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Discovery of novel FabF ligands inspired by platensimycin by integrating structure-based design with diversity-oriented synthetic accessibility.
... of chemical space accessible using a diversity-oriented synthetic ...of chemical space that were relevant to the target protein under ...
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Drug Discovery Maps, a Machine Learning Model That Visualizes and Predicts Kinome-Inhibitor Interaction Landscapes
... of chemical space representing the KIs (Figure 1B) again shows clear colocalization of specific ...high-dimensional chemical structural data, or chemical space, in an easy and intuitive ...
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Statistical design of pools using optimal coverage and minimal collision
... In this paper, we propose two design criteria for creating pools. The first criterion tries to cover the chemical space as uniformly as possible when choosing compounds to be as- signed to pools. The second ...
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