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View article: A Computational Community Blind Challenge on Pan-Coronavirus Drug Discovery Data
A Computational Community Blind Challenge on Pan-Coronavirus Drug Discovery Data Open
Computational blind challenges offer critical, unbiased assessment opportunities to assess and accelerate scientific progress, as demonstrated by a breadth of breakthroughs over the last decade. We report the outcomes and key insights from…
View article: A Computational Community Blind Challenge on Pan-Coronavirus Drug Discovery Data
A Computational Community Blind Challenge on Pan-Coronavirus Drug Discovery Data Open
Computational blind challenges offer critical, unbiased assessment opportunities to assess and accelerate scientific progress, as demonstrated by a breadth of breakthroughs over the last decade. We report the outcomes and key insights from…
View article: A Computational Community Blind Challenge on Pan-Coronavirus Drug Discovery Data
A Computational Community Blind Challenge on Pan-Coronavirus Drug Discovery Data Open
Computational blind challenges offer critical, unbiased assessment opportunities to assess and accelerate scientific progress, as demonstrated by a breadth of breakthroughs over the last decade. We report the outcomes and key insights from…
View article: Deep learning vs classical methods in potency & ADME prediction: Insights from the Polaris Antiviral Challenge
Deep learning vs classical methods in potency & ADME prediction: Insights from the Polaris Antiviral Challenge Open
Reliable prediction of compound potency and ADME profile is crucial in drug discovery. With the recent surge of AI and deep learning frameworks, it remains unclear whether these modern techniques offer statistically significant improvement…
View article: A Computational Community Blind Challenge on Pan-Coronavirus Drug Discovery Data
A Computational Community Blind Challenge on Pan-Coronavirus Drug Discovery Data Open
Computational blind challenges offer critical, unbiased assessment opportunities to assess and accelerate scientific progress, as demonstrated by a breadth of breakthroughs over the last decade. We report the outcomes and key insights from…
View article: Evaluating the Diversity and Target Addressability of DELs using Scaffold Analysis and Machine Learning
Evaluating the Diversity and Target Addressability of DELs using Scaffold Analysis and Machine Learning Open
DNA-encoded libraries (DELs) enable efficient experimental screening of vast combinatorial molecular libraries, making it a powerful platform for drug discovery. Apart from ensuring the druglike physicochemical properties, other key parame…
View article: Evaluating the Diversity and Target Addressability of DNA-encoded Libraries using BM-Scaffold Analysis and Machine Learning
Evaluating the Diversity and Target Addressability of DNA-encoded Libraries using BM-Scaffold Analysis and Machine Learning Open
DNA-encoded libraries (DELs) enable efficient experimental screening of vast combinatorial molecular libraries, making it a powerful platform for drug discovery. Apart from ensuring the druglike physicochemical properties, other key parame…
View article: Rapid polymorphic screening using sessile microdroplets: competitive nucleation of mannitol polymorphs
Rapid polymorphic screening using sessile microdroplets: competitive nucleation of mannitol polymorphs Open
Using microdroplets, we developed an approach to rapidly measure the nucleation statistics of polymorphs. It can be useful in the routine screening of pharmaceutical solid forms, and in the study of the competitive nature of polymorphic nu…
View article: Microdroplet Approach for Measuring Aqueous Solubility and Nucleation Kinetics of a Metastable Polymorph: The Case of KDP Phase IV
Microdroplet Approach for Measuring Aqueous Solubility and Nucleation Kinetics of a Metastable Polymorph: The Case of KDP Phase IV Open
Solubility and interfacial energy are two fundamental\nparameters\nunderlying the competitive nucleation of polymorphs. However, solubility\nmeasurement of metastable phases comes with a risk of solvent-mediated\ntransformations, which can…
View article: Microdroplet Approach for Measuring Aqueous Solubility and Nucleation Kinetics of a Metastable Polymorph: The case of KDP Phase IV
Microdroplet Approach for Measuring Aqueous Solubility and Nucleation Kinetics of a Metastable Polymorph: The case of KDP Phase IV Open
Solubility and interfacial energy are two fundamental parameters underlying the competitive nucleation of polymorphs. However, solubility measurement of metastable phases comes with a risk of solventmediated transformations which can rende…
View article: CNT effective interfacial energy and pre-exponential kinetic factor from measured NaCl crystal nucleation time distributions in contracting microdroplets
CNT effective interfacial energy and pre-exponential kinetic factor from measured NaCl crystal nucleation time distributions in contracting microdroplets Open
Nucleation, the birth of a stable cluster from a disorder, is inherently stochastic. Yet up to date, there are no quantitative studies on NaCl nucleation that accounts for its stochastic nature. Here, we report the first stochastic treatme…
View article: CCDC 2095473: Experimental Crystal Structure Determination
CCDC 2095473: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: CCDC 2104683: Experimental Crystal Structure Determination
CCDC 2104683: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: Evaporation Dynamics of Sessile Saline Microdroplets in Oil
Evaporation Dynamics of Sessile Saline Microdroplets in Oil Open
The occurrence of concentration and temperature gradients in saline microdroplets evaporating directly in air makes them unsuitable for nucleation studies where homogeneous composition is required. This can be addressed by immersing the dr…
View article: CCDC 2092790: Experimental Crystal Structure Determination
CCDC 2092790: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: Separation of Etiracetam Enantiomers Using Enantiospecific Cocrystallization with 2-Chloromandelic Acid
Separation of Etiracetam Enantiomers Using Enantiospecific Cocrystallization with 2-Chloromandelic Acid Open
Chirality plays an important role in the pharmaceutical industry since the two enantiomers of a drug molecule usually display significantly different bioactivities, and hence, most products are produced as pure enantiomers. However, many d…
View article: Influence of Ostwald’s Rule of Stages in the Deracemization of a Compound Using a Racemic Resolving Agent
Influence of Ostwald’s Rule of Stages in the Deracemization of a Compound Using a Racemic Resolving Agent Open
[Image: see text] The stereoisomeric system of rac-2-phenylglycinamide (PGA) and rac-N-acetyl tryptophan (NAT) is significant in the application of chiral resolution because it has been shown that this system can be used for enantioseparat…
View article: Understanding crystal nucleation mechanisms: where do we stand? General discussion
Understanding crystal nucleation mechanisms: where do we stand? General discussion Open
status: Published
View article: Nucleation in Sessile Saline Microdroplets: Induction Time Measurement\n via Deliquescence-Recrystallization Cycling
Nucleation in Sessile Saline Microdroplets: Induction Time Measurement\n via Deliquescence-Recrystallization Cycling Open
Induction time, a measure of how long one will wait for nucleation to occur,\nis an important parameter in quantifying nucleation kinetics and its underlying\nmechanisms. Due to the stochastic nature of nucleation, efficient methods for\nm…
View article: Nucleation in Sessile Saline Microdroplets: Induction Time Measurement via Deliquescence-Recrystallization Cycling
Nucleation in Sessile Saline Microdroplets: Induction Time Measurement via Deliquescence-Recrystallization Cycling Open
Induction time, a measure of how long one will wait for nucleation to occur, is an important parameter in quantifying nucleation kinetics and its underlying mechanisms. Due to the stochastic nature of nucleation, efficient methods for meas…